4-Bromo-N1-methylbenzene-1,2-diamine

Introduction

CAS No. :	69038-76-2	MDL No. :	MFCD10693151
Formula :	C7H9BrN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JGXCXQPNYWBAGW-UHFFFAOYSA-N
M.W :	201.06	Pubchem ID :	11298593
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	47.85
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) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	1.46
Consensus Log Po/w :	1.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.426 mg/ml ; 0.00212 mol/l
Class :	Soluble
Log S (Ali) :	-2.34
Solubility :	0.913 mg/ml ; 0.00454 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.33
Solubility :	0.0932 mg/ml ; 0.000463 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280	UN#:
Hazard Statements:	H317	Packing Group:
GHS Pictogram:

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