1-(2-(1-(4-Chlorophenyl)-1-phenylethoxy)ethyl)azepane hydrochloride

Introduction

CAS No. :	59767-13-4	MDL No. :	MFCD01665131
Formula :	C22H29Cl2NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YFCVXQAEHQJKQG-UHFFFAOYSA-N
M.W :	394.38	Pubchem ID :	44183616
Synonyms :		Chemical Name :	1-(2-(1-(4-Chlorophenyl)-1-phenylethoxy)ethyl)azepane hydrochloride

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.45
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	116.8
TPSA :	12.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.13
Log Po/w (WLOGP) :	5.81
Log Po/w (MLOGP) :	4.6
Log Po/w (SILICOS-IT) :	5.53
Consensus Log Po/w :	4.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.09
Solubility :	0.000319 mg/ml ; 0.000000808 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.17
Solubility :	0.000264 mg/ml ; 0.00000067 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.47
Solubility :	0.0000132 mg/ml ; 0.0000000336 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.26

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

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