2-Amino-3-bromophenol

Introduction

CAS No. :	116435-77-9	MDL No. :	MFCD08445676
Formula :	C6H6BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JBNSVEGZVHJLMS-UHFFFAOYSA-N
M.W :	188.02	Pubchem ID :	21702252
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.57
TPSA :	46.25 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) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	1.34
Consensus Log Po/w :	1.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.602 mg/ml ; 0.0032 mol/l
Class :	Soluble
Log S (Ali) :	-2.16
Solubility :	1.29 mg/ml ; 0.00689 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.32
Solubility :	0.906 mg/ml ; 0.00482 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.26

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

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