3-(3-Ethyl-1-methylazepan-3-yl)phenol hydrochloride

Introduction

CAS No. :	59263-76-2	MDL No. :	MFCD00941476
Formula :	C15H24ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MPJUSISYVXABBH-UHFFFAOYSA-N
M.W :	269.81	Pubchem ID :	65483
Synonyms :		Chemical Name :	3-(3-Ethyl-1-methylazepan-3-yl)phenol hydrochloride

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	83.43
TPSA :	23.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.21
Log Po/w (WLOGP) :	3.58
Log Po/w (MLOGP) :	3.05
Log Po/w (SILICOS-IT) :	3.18
Consensus Log Po/w :	2.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.28
Solubility :	0.0142 mg/ml ; 0.0000525 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.41
Solubility :	0.0104 mg/ml ; 0.0000387 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.0
Solubility :	0.0269 mg/ml ; 0.0000998 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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