2-Amino-4,5-dibromophenol

Introduction

CAS No. :	1037298-16-0	MDL No. :	MFCD26401820
Formula :	C6H5Br2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FLJGRKJRMHAKMV-UHFFFAOYSA-N
M.W :	266.92	Pubchem ID :	72183434
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	48.27
TPSA :	46.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	2.27
Log Po/w (WLOGP) :	2.51
Log Po/w (MLOGP) :	2.33
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	2.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.37
Solubility :	0.114 mg/ml ; 0.000428 mol/l
Class :	Soluble
Log S (Ali) :	-2.88
Solubility :	0.353 mg/ml ; 0.00132 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.17
Solubility :	0.181 mg/ml ; 0.000678 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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