4-(4-Methylpiperazin-1-ylmethyl)phenylamine

Introduction

CAS No. :	70261-82-4	MDL No. :	MFCD03725418
Formula :	C12H19N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NIXCVBFXLJWUTC-UHFFFAOYSA-N
M.W :	205.30	Pubchem ID :	3153996
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.36
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) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	0.89
Log Po/w (WLOGP) :	0.11
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	1.13
Consensus Log Po/w :	1.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	2.98 mg/ml ; 0.0145 mol/l
Class :	Very soluble
Log S (Ali) :	-1.16
Solubility :	14.3 mg/ml ; 0.0696 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.62
Solubility :	0.495 mg/ml ; 0.00241 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.3

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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