N1-Methylbenzene-1,2-diamine

Introduction

CAS No. :	4760-34-3	MDL No. :	MFCD00192314
Formula :	C7H10N2	Boiling Point :	-
Linear Structure Formula :	CH3NHC6H4NH2	InChI Key :	RPKCLSMBVQLWIN-UHFFFAOYSA-N
M.W :	122.17	Pubchem ID :	78498
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.15
TPSA :	38.05 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) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	1.23
Log Po/w (WLOGP) :	1.13
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	0.81
Consensus Log Po/w :	1.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	1.94 mg/ml ; 0.0159 mol/l
Class :	Very soluble
Log S (Ali) :	-1.63
Solubility :	2.89 mg/ml ; 0.0236 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.43
Solubility :	0.454 mg/ml ; 0.00372 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319	Packing Group:	N/A
GHS Pictogram:

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