N-((4-(2-Cyanophenyl)piperazin-1-yl)methyl)-3-methylbenzamide maleate

Introduction

CAS No. :	630117-19-0	MDL No. :	MFCD01321067
Formula :	C24H26N4O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NAEUGRPISCANHO-BTJKTKAUSA-N
M.W :	450.49	Pubchem ID :	11957665
Synonyms :	PD 168077 (maleate)	Chemical Name :	N-((4-(2-Cyanophenyl)piperazin-1-yl)methyl)-3-methylbenzamide maleate

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	129.31
TPSA :	133.97 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.62
Log Po/w (XLOGP3) :	0.29
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	1.19
Log Po/w (SILICOS-IT) :	2.56
Consensus Log Po/w :	1.8

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.62
Solubility :	1.07 mg/ml ; 0.00238 mol/l
Class :	Soluble
Log S (Ali) :	-2.67
Solubility :	0.973 mg/ml ; 0.00216 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.54
Solubility :	0.00128 mg/ml ; 0.00000285 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.15

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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