1,1-Diphenyl-4-(piperidin-1-yl)butan-1-ol hydrochloride

Introduction

CAS No. :	3254-89-5	MDL No. :	MFCD00151479
Formula :	C21H28ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	345.91	Pubchem ID :	-
Synonyms :	Difenidol hydrochloride;Diphenidol (hydrochloride);SKF 478A;Diphenidol hydrochloride	Chemical Name :	1,1-Diphenyl-4-(piperidin-1-yl)butan-1-ol hydrochloride

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.43
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	107.06
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) :	-4.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.95
Log Po/w (WLOGP) :	4.5
Log Po/w (MLOGP) :	3.91
Log Po/w (SILICOS-IT) :	4.51
Consensus Log Po/w :	3.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.08
Solubility :	0.0029 mg/ml ; 0.00000837 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.18
Solubility :	0.00228 mg/ml ; 0.0000066 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.31
Solubility :	0.000169 mg/ml ; 0.000000489 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302+H312+H332	Packing Group:	N/A
GHS Pictogram:

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