(2-Amino-3,5-dibromophenyl)methanol

Introduction

CAS No. :	50739-76-9	MDL No. :	MFCD06202693
Formula :	C7H7Br2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GHUMSGGCKVMYGH-UHFFFAOYSA-N
M.W :	280.95	Pubchem ID :	21320495
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.37
TPSA :	46.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
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) :	2.11
Log Po/w (XLOGP3) :	2.39
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	2.37
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	2.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.106 mg/ml ; 0.000376 mol/l
Class :	Soluble
Log S (Ali) :	-3.0
Solubility :	0.279 mg/ml ; 0.000994 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.57
Solubility :	0.0758 mg/ml ; 0.00027 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.34

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

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