4-Bromobenzene-1,2-diamine

Introduction

CAS No. :	1575-37-7	MDL No. :	MFCD02660622
Formula :	C6H7BrN2	Boiling Point :	No data available
Linear Structure Formula :	(NH2)2C6H3(Br)	InChI Key :	WIHHVKUARKTSBU-UHFFFAOYSA-N
M.W :	187.04	Pubchem ID :	323593
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.95
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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	1.11
Consensus Log Po/w :	1.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	0.861 mg/ml ; 0.0046 mol/l
Class :	Soluble
Log S (Ali) :	-2.03
Solubility :	1.73 mg/ml ; 0.00924 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.53
Solubility :	0.548 mg/ml ; 0.00293 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P272-P280-P301+P310-P302+P352-P305+P351+P338-P330-P333+P313-P337+P313-P362+P364-P405-P501	UN#:	2811
Hazard Statements:	H301-H315-H317-H319	Packing Group:	Ⅲ
GHS Pictogram:

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