2-(4-Methyl-1-piperazinyl)aniline

Introduction

CAS No. :	180605-36-1	MDL No. :	MFCD04035359
Formula :	C11H17N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	INWHDRNGZMHXEZ-UHFFFAOYSA-N
M.W :	191.27	Pubchem ID :	286547
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.11
TPSA :	32.5 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) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	1.18
Log Po/w (WLOGP) :	0.27
Log Po/w (MLOGP) :	1.12
Log Po/w (SILICOS-IT) :	0.8
Consensus Log Po/w :	1.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.02
Solubility :	1.82 mg/ml ; 0.00954 mol/l
Class :	Soluble
Log S (Ali) :	-1.46
Solubility :	6.66 mg/ml ; 0.0348 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.21
Solubility :	1.18 mg/ml ; 0.00617 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310	UN#:	3263
Hazard Statements:	H302+H312+H332-H314	Packing Group:	Ⅲ
GHS Pictogram:

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