Methyl 2-amino-5-bromo-4-methoxybenzoate

Introduction

CAS No. :	169044-96-6	MDL No. :	MFCD21868787
Formula :	C9H10BrNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SFXCMXLNSVHKCE-UHFFFAOYSA-N
M.W :	260.08	Pubchem ID :	19701951
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.32
TPSA :	61.55 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 :	No
Log Kp (skin permeation) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	2.31
Log Po/w (WLOGP) :	1.83
Log Po/w (MLOGP) :	1.77
Log Po/w (SILICOS-IT) :	1.69
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.03
Solubility :	0.244 mg/ml ; 0.00094 mol/l
Class :	Soluble
Log S (Ali) :	-3.24
Solubility :	0.149 mg/ml ; 0.000574 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.1
Solubility :	0.208 mg/ml ; 0.000798 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.76

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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