2-(Aminomethyl)aniline

Introduction

CAS No. :	4403-69-4	MDL No. :	MFCD00075408
Formula :	C7H10N2	Boiling Point :	-
Linear Structure Formula :	H2NC6H4CH2NH2	InChI Key :	GVOYKJPMUUJXBS-UHFFFAOYSA-N
M.W :	122.17	Pubchem ID :	178096
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.52
TPSA :	52.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.1
Log Po/w (XLOGP3) :	-0.31
Log Po/w (WLOGP) :	0.58
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	0.74
Consensus Log Po/w :	0.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.83
Solubility :	18.1 mg/ml ; 0.148 mol/l
Class :	Very soluble
Log S (Ali) :	-0.32
Solubility :	58.2 mg/ml ; 0.476 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.04
Solubility :	1.12 mg/ml ; 0.00918 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P405-P501	UN#:	3259
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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