N-(4-(7-Chloro-5-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepine-1-carbonyl)-3-methylphenyl)-2-methylbenza

Introduction

CAS No. :	137973-76-3	MDL No. :	MFCD19440797
Formula :	C26H23ClN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VENGMROMZOKURN-UHFFFAOYSA-N
M.W :	446.93	Pubchem ID :	11362843
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.19
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	130.54
TPSA :	66.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.46
Log Po/w (XLOGP3) :	4.97
Log Po/w (WLOGP) :	5.26
Log Po/w (MLOGP) :	4.09
Log Po/w (SILICOS-IT) :	5.57
Consensus Log Po/w :	4.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.83
Solubility :	0.000664 mg/ml ; 0.00000148 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.1
Solubility :	0.000351 mg/ml ; 0.000000786 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.98
Solubility :	0.000000465 mg/ml ; 0.000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.04

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

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