2-(Benzhydryloxy)-N,N-dimethylethanamine hydrochloride

Introduction

CAS No. :	147-24-0	MDL No. :	MFCD00012479
Formula :	C17H22ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PCHPORCSPXIHLZ-UHFFFAOYSA-N
M.W :	291.81	Pubchem ID :	8980
Synonyms :	Diphenhydramine (hydrochloride);DPH;Difenhydramine;Diphenhydramine hydrochloride	Chemical Name :	2-(Benzhydryloxy)-N,N-dimethylethanamine hydrochloride

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	86.07
TPSA :	12.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.07
Log Po/w (WLOGP) :	3.83
Log Po/w (MLOGP) :	3.4
Log Po/w (SILICOS-IT) :	3.46
Consensus Log Po/w :	2.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.26
Solubility :	0.016 mg/ml ; 0.0000548 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.04
Solubility :	0.0268 mg/ml ; 0.0000919 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.63
Solubility :	0.000687 mg/ml ; 0.00000236 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P270-P264-P301+P312+P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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