3-Bromobenzene-1,2-diamine

Introduction

CAS No. :	1575-36-6	MDL No. :	MFCD09842434
Formula :	C6H7BrN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VWYTZNPMXYCBPK-UHFFFAOYSA-N
M.W :	187.04	Pubchem ID :	12489839
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) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	1.25
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	1.11
Consensus Log Po/w :	1.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.28
Solubility :	0.981 mg/ml ; 0.00524 mol/l
Class :	Soluble
Log S (Ali) :	-1.94
Solubility :	2.14 mg/ml ; 0.0115 mol/l
Class :	Very 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 :	1.49

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine