2-Amino-4-bromo-6-methylphenol

Introduction

CAS No. :	343269-52-3	MDL No. :	MFCD18294016
Formula :	C7H8BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GDFDRJARZUTLES-UHFFFAOYSA-N
M.W :	202.05	Pubchem ID :	12514800
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.54
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) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	1.05
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	1.76
Consensus Log Po/w :	1.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.28 mg/ml ; 0.00634 mol/l
Class :	Soluble
Log S (Ali) :	-1.61
Solubility :	4.94 mg/ml ; 0.0244 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.396 mg/ml ; 0.00196 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.38

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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