4-(Aminomethyl)aniline dihydrochloride

Introduction

CAS No. :	54799-03-0	MDL No. :	MFCD03160786
Formula :	C7H12Cl2N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GMYWFOGAJAQFHN-UHFFFAOYSA-N
M.W :	195.09	Pubchem ID :	12539256
Synonyms :		Chemical Name :	4-(Aminomethyl)aniline dihydrochloride

Physicochemical Properties

Num. heavy atoms :	11
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 :	52.45
TPSA :	52.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.13
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	0.74
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.55 mg/ml ; 0.00796 mol/l
Class :	Soluble
Log S (Ali) :	-1.82
Solubility :	2.98 mg/ml ; 0.0153 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.04
Solubility :	1.79 mg/ml ; 0.00918 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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