[ CAS No. 851528-79-5 ] {[proInfo.proName]}

Name: 851528-79-5|Seladelpar|98%
Brand: Ambeed
SKU: A246921
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Quality Control of [ 851528-79-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 851528-79-5 ]

SDS Specification

Alternatived Products of [ 851528-79-5 ]

Product Details of [ 851528-79-5 ]

CAS No. :	851528-79-5	MDL No. :	MFCD28502443
Formula :	C₂₁H₂₃F₃O₅S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JWHYSEDOYMYMNM-QGZVFWFLSA-N
M.W :	444.46	Pubchem ID :	11236126
Synonyms :	MBX-8025

Calculated chemistry of [ 851528-79-5 ]

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	12
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	107.53
TPSA :	90.29 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.51
Log Po/w (XLOGP3) :	5.2
Log Po/w (WLOGP) :	6.21
Log Po/w (MLOGP) :	3.65
Log Po/w (SILICOS-IT) :	5.4
Consensus Log Po/w :	4.79

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.38
Solubility :	0.00187 mg/ml ; 0.00000421 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.84
Solubility :	0.0000638 mg/ml ; 0.000000143 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.83
Solubility :	0.0000659 mg/ml ; 0.000000148 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.04

Safety of [ 851528-79-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 851528-79-5 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 851528-79-5 ]
Downstream synthetic route of [ 851528-79-5 ]

[ 851528-79-5 ] Synthesis Path-Upstream 1~6

1
[ 851528-83-1 ]
[ 851528-79-5 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 14, p. 3855 - 3859

2
[ 256372-58-4 ]
[ 851528-79-5 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 14, p. 3855 - 3859

3
[ 851528-81-9 ]
[ 851528-79-5 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 14, p. 3855 - 3859

4
[ 402-45-9 ]
[ 851528-79-5 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 14, p. 3855 - 3859

5
[ 343322-82-7 ]
[ 851528-79-5 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 14, p. 3855 - 3859

6
[ 91427-62-2 ]
[ 851528-79-5 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 14, p. 3855 - 3859