4,5-Dimethylbenzene-1,2-diamine

Introduction

CAS No. :	3171-45-7	MDL No. :	MFCD00007729
Formula :	C8H12N2	Boiling Point :	-
Linear Structure Formula :	(H2N)2C6H2(CH3)2	InChI Key :	XSZYBMMYQCYIPC-UHFFFAOYSA-N
M.W :	136.19	Pubchem ID :	76635
Synonyms :		Chemical Name :	4,5-Dimethylbenzene-1,2-diamine

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.18
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 :	Yes
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	1.29
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	1.48
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	1.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.94
Solubility :	1.56 mg/ml ; 0.0115 mol/l
Class :	Very soluble
Log S (Ali) :	-1.98
Solubility :	1.42 mg/ml ; 0.0104 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	0.514 mg/ml ; 0.00378 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-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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