Alternatived Products of [ 841290-81-1 ]
Product Details of [ 841290-81-1 ]
CAS No. : 841290-81-1
MDL No. : MFCD18385012
Formula :
C28 H29 FN6 O8 S
Boiling Point :
-
Linear Structure Formula : -
InChI Key : UXDRJPYSTZHIOE-UHFFFAOYSA-N
M.W :
628.63
Pubchem ID : 11984591
Synonyms :
Calculated chemistry of [ 841290-81-1 ]
Physicochemical Properties
Num. heavy atoms :
44
Num. arom. heavy atoms :
24
Fraction Csp3 :
0.21
Num. rotatable bonds :
8
Num. H-bond acceptors :
12.0
Num. H-bond donors :
4.0
Molar Refractivity :
161.12
TPSA :
191.5 Ų
Pharmacokinetics
GI absorption :
Low
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
Yes
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
Yes
Log Kp (skin permeation) :
-7.45 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.4
Log Po/w (XLOGP3) :
3.78
Log Po/w (WLOGP) :
5.5
Log Po/w (MLOGP) :
1.67
Log Po/w (SILICOS-IT) :
2.46
Consensus Log Po/w :
3.16
Druglikeness
Lipinski :
2.0
Ghose :
None
Veber :
1.0
Egan :
1.0
Muegge :
3.0
Bioavailability Score :
0.11
Water Solubility
Log S (ESOL) :
-5.99
Solubility :
0.000637 mg/ml ; 0.00000101 mol/l
Class :
Moderately soluble
Log S (Ali) :
-7.5
Solubility :
0.0000201 mg/ml ; 0.000000032 mol/l
Class :
Poorly soluble
Log S (SILICOS-IT) :
-7.93
Solubility :
0.00000739 mg/ml ; 0.0000000117 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
1.0 alert
Leadlikeness :
3.0
Synthetic accessibility :
4.5
Safety of [ 841290-81-1 ]
Application In Synthesis of [ 841290-81-1 ]
* 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.
Downstream synthetic route of [ 841290-81-1 ]