Methyl 2-amino-5-bromo-3-methylbenzoate

Introduction

CAS No. :	206548-14-3	MDL No. :	MFCD06797379
Formula :	C9H10BrNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NVJKMGDNYCDLGR-UHFFFAOYSA-N
M.W :	244.09	Pubchem ID :	2763413
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.79
TPSA :	52.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	2.7
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	2.36
Log Po/w (SILICOS-IT) :	2.13
Consensus Log Po/w :	2.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.26
Solubility :	0.133 mg/ml ; 0.000545 mol/l
Class :	Soluble
Log S (Ali) :	-3.45
Solubility :	0.0863 mg/ml ; 0.000353 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.36
Solubility :	0.107 mg/ml ; 0.000437 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

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

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