3-(Azepan-1-ylmethyl)benzoic acid hydrochloride

Introduction

CAS No. :	2368870-42-0	MDL No. :	MFCD32012306
Formula :	C14H20ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RLAPOCCXKANNEY-UHFFFAOYSA-N
M.W :	269.77	Pubchem ID :	138113123
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	78.87
TPSA :	40.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.31
Log Po/w (WLOGP) :	3.03
Log Po/w (MLOGP) :	2.65
Log Po/w (SILICOS-IT) :	2.51
Consensus Log Po/w :	1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	4.73 mg/ml ; 0.0175 mol/l
Class :	Very soluble
Log S (Ali) :	-0.72
Solubility :	50.9 mg/ml ; 0.189 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.19
Solubility :	0.176 mg/ml ; 0.000652 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.75

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

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