(R)-1-((4-Chlorophenyl)(phenyl)methyl)piperazine

Introduction

CAS No. :	300543-56-0	MDL No. :	MFCD11519277
Formula :	C17H19ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UZKBSZSTDQSMDR-QGZVFWFLSA-N
M.W :	286.80	Pubchem ID :	668697
Synonyms :		Chemical Name :	(R)-1-((4-Chlorophenyl)(phenyl)methyl)piperazine

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.55
TPSA :	15.27 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 :	No
Log Kp (skin permeation) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.19
Log Po/w (XLOGP3) :	3.43
Log Po/w (WLOGP) :	2.25
Log Po/w (MLOGP) :	3.28
Log Po/w (SILICOS-IT) :	3.84
Consensus Log Po/w :	3.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.03
Solubility :	0.0271 mg/ml ; 0.0000944 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.43
Solubility :	0.106 mg/ml ; 0.000371 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.07
Solubility :	0.000244 mg/ml ; 0.000000851 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.43

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

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