1-(2-(4-(Chloromethyl)phenoxy)ethyl)azepane hydrochloride

Introduction

CAS No. :	223251-25-0	MDL No. :	MFCD11865353
Formula :	C15H23Cl2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RMVQWASPAGLTRZ-UHFFFAOYSA-N
M.W :	304.26	Pubchem ID :	9882909
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	88.01
TPSA :	12.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.32
Log Po/w (WLOGP) :	3.95
Log Po/w (MLOGP) :	3.3
Log Po/w (SILICOS-IT) :	3.99
Consensus Log Po/w :	3.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.35
Solubility :	0.0135 mg/ml ; 0.0000445 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.3
Solubility :	0.0154 mg/ml ; 0.0000506 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.97
Solubility :	0.00325 mg/ml ; 0.0000107 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

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

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