Methyl 3-amino-5-bromo-2-hydroxybenzenecarboxylate

Introduction

CAS No. :	141761-82-2	MDL No. :	MFCD14560549
Formula :	C8H8BrNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OLJRJOTYBRIVQN-UHFFFAOYSA-N
M.W :	246.06	Pubchem ID :	15665683
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.85
TPSA :	72.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	1.98
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	1.48
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.37 mg/ml ; 0.0015 mol/l
Class :	Soluble
Log S (Ali) :	-3.13
Solubility :	0.183 mg/ml ; 0.000742 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.4
Solubility :	0.984 mg/ml ; 0.004 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

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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