3-(4-(3-Chlorophenyl)piperazin-1-yl)-1,1-diphenylpropan-2-ol dihydrochloride

Introduction

CAS No. :	193611-72-2	MDL No. :	MFCD02684402
Formula :	C25H29Cl3N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WPEXRXMQMPOHIO-UHFFFAOYSA-N
M.W :	479.87	Pubchem ID :	9891303
Synonyms :	BRL 15572;BRL-15572 Dihydrochloride	Chemical Name :	3-(4-(3-Chlorophenyl)piperazin-1-yl)-1,1-diphenylpropan-2-ol dihydrochloride

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.28
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	141.39
TPSA :	26.71 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 :	Yes
Log Kp (skin permeation) :	-4.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.88
Log Po/w (WLOGP) :	5.5
Log Po/w (MLOGP) :	4.57
Log Po/w (SILICOS-IT) :	4.78
Consensus Log Po/w :	4.35

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.18
Solubility :	0.0000315 mg/ml ; 0.0000000656 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.25
Solubility :	0.0000269 mg/ml ; 0.000000056 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.67
Solubility :	0.0000102 mg/ml ; 0.0000000213 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.59

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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