5-Amino-2-(4-methylpiperazin-1-yl)benzonitrile

Introduction

CAS No. :	288251-82-1	MDL No. :	MFCD11852581
Formula :	C12H16N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LAPZOCNBYMFZKO-UHFFFAOYSA-N
M.W :	216.28	Pubchem ID :	17609581
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.82
TPSA :	56.29 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) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	0.89
Log Po/w (WLOGP) :	0.14
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	0.75
Consensus Log Po/w :	0.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.95
Solubility :	2.41 mg/ml ; 0.0111 mol/l
Class :	Very soluble
Log S (Ali) :	-1.66
Solubility :	4.77 mg/ml ; 0.022 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.3
Solubility :	1.08 mg/ml ; 0.005 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

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

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