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3-(5-Amino-4-(3-cyanobenzoyl)-1H-pyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide

3-(5-Amino-4-(3-cyanobenzoyl)-1H-pyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide

CAS No. :836683-15-9MDL No. :MFCD28902244Formula :C22H19N5O2Boiling Point :-Linear Structure Formula :-InChI Key :VGUSQK

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CAS No. :836683-15-9 Brand :Qitai
Formula :C22H19N5O2 M.W :385.42

Introduction

CAS No. :836683-15-9 MDL No. :MFCD28902244
Formula : C22H19N5O2 Boiling Point : -
Linear Structure Formula :- InChI Key :VGUSQKZDZHAAEE-UHFFFAOYSA-N
M.W : 385.42 Pubchem ID :11338127
Synonyms :
BCT197
Chemical Name :3-(5-Amino-4-(3-cyanobenzoyl)-1H-pyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.18
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 108.02
TPSA : 113.8 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.9
Log Po/w (XLOGP3) : 3.35
Log Po/w (WLOGP) : 2.7
Log Po/w (MLOGP) : 1.75
Log Po/w (SILICOS-IT) : 2.81
Consensus Log Po/w : 2.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.38
Solubility : 0.0161 mg/ml ; 0.0000419 mol/l
Class : Moderately soluble
Log S (Ali) : -5.42
Solubility : 0.00147 mg/ml ; 0.00000383 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.04
Solubility : 0.000351 mg/ml ; 0.00000091 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.94
Signal Word:Danger Class:6.1,8
Precautionary Statements:P201-P202-P260-P264-P270-P271-P272-P273-P280-P302+P352-P304+P340+P312-P305+P351+P338-P310-P321-P333+P313-P362-P403+P233-P405-P501 UN#:2928
Hazard Statements:H315-H317-H318-H334-H335-H341-H361-H370-H413 Packing Group:Ⅱ
GHS Pictogram:

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