Methyl 4-amino-3-bromobenzoate

Introduction

CAS No. :	106896-49-5	MDL No. :	MFCD01861385
Formula :	C8H8BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AIUWAOALZYWQBX-UHFFFAOYSA-N
M.W :	230.06	Pubchem ID :	1515280
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.83
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) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	2.81
Log Po/w (WLOGP) :	1.83
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.27
Solubility :	0.122 mg/ml ; 0.000531 mol/l
Class :	Soluble
Log S (Ali) :	-3.57
Solubility :	0.0625 mg/ml ; 0.000272 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.97
Solubility :	0.244 mg/ml ; 0.00106 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H319	Packing Group:	Ⅲ
GHS Pictogram:

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