1-[4-(Diphenylmethyl)-1-piperazinyl]-3,3-diphenyl-1-propanone

Introduction

CAS No. :	41332-24-5	MDL No. :	MFCD03387795
Formula :	C32H32N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VCPMZDWBEWTGNW-UHFFFAOYSA-N
M.W :	460.61	Pubchem ID :	4988454
Synonyms :	39-1B4	Chemical Name :	1-[4-(Diphenylmethyl)-1-piperazinyl]-3,3-diphenyl-1-propanone

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.22
Num. rotatable bonds :	8
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	150.23
TPSA :	23.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.51
Log Po/w (XLOGP3) :	6.07
Log Po/w (WLOGP) :	5.06
Log Po/w (MLOGP) :	4.92
Log Po/w (SILICOS-IT) :	6.12
Consensus Log Po/w :	5.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.5
Solubility :	0.000146 mg/ml ; 0.000000317 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.34
Solubility :	0.000208 mg/ml ; 0.000000452 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.04
Solubility :	0.0000000416 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.59

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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