Methyl 2-amino-4-bromo-5-fluorobenzoate

Introduction

CAS No. :	1395493-30-7	MDL No. :	MFCD22565660
Formula :	C8H7BrFNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OVHIPEYONTVANB-UHFFFAOYSA-N
M.W :	248.05	Pubchem ID :	75487653
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 :	1.0
Molar Refractivity :	49.78
TPSA :	52.32 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) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	2.44
Log Po/w (WLOGP) :	2.39
Log Po/w (MLOGP) :	2.48
Log Po/w (SILICOS-IT) :	2.09
Consensus Log Po/w :	2.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.12
Solubility :	0.186 mg/ml ; 0.000751 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.163 mg/ml ; 0.000658 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.25
Solubility :	0.139 mg/ml ; 0.00056 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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