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[ CAS No. 1341200-45-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1341200-45-0
Chemical Structure| 1341200-45-0
Structure of 1341200-45-0 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1341200-45-0 ]

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Product Details of [ 1341200-45-0 ]

CAS No. :1341200-45-0 MDL No. :MFCD28502172
Formula : C24H30ClN7O2S Boiling Point : -
Linear Structure Formula :- InChI Key :YUAALFPUEOYPNX-UHFFFAOYSA-N
M.W : 516.06 Pubchem ID :56839178
Synonyms :
TP-0903

Calculated chemistry of [ 1341200-45-0 ]

Physicochemical Properties

Num. heavy atoms : 35
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.33
Num. rotatable bonds : 8
Num. H-bond acceptors : 7.0
Num. H-bond donors : 2.0
Molar Refractivity : 147.44
TPSA : 102.08 Ų

Pharmacokinetics

GI absorption : High
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) : -6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.42
Log Po/w (XLOGP3) : 3.93
Log Po/w (WLOGP) : 3.78
Log Po/w (MLOGP) : 2.06
Log Po/w (SILICOS-IT) : 1.43
Consensus Log Po/w : 3.12

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.37
Solubility : 0.00221 mg/ml ; 0.00000429 mol/l
Class : Moderately soluble
Log S (Ali) : -5.77
Solubility : 0.00087 mg/ml ; 0.00000169 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.82
Solubility : 0.00000783 mg/ml ; 0.0000000152 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.88

Safety of [ 1341200-45-0 ]

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 [ 1341200-45-0 ]

* 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 [ 1341200-45-0 ]
  • Downstream synthetic route of [ 1341200-45-0 ]

[ 1341200-45-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1022956-26-8 ]
  • [ 70261-82-4 ]
  • [ 1341200-45-0 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2011, vol. 2, # 12, p. 907 - 912
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