4-Amino-3-bromo-5-fluorobenzoic acid

Introduction

CAS No. :	1027512-98-6	MDL No. :	MFCD09800713
Formula :	C7H5BrFNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PJVAVLLTKLXTFX-UHFFFAOYSA-N
M.W :	234.02	Pubchem ID :	20325572
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.46
TPSA :	63.32 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) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.29
Log Po/w (XLOGP3) :	1.56
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	1.07
Log Po/w (SILICOS-IT) :	1.62
Consensus Log Po/w :	1.57

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.619 mg/ml ; 0.00264 mol/l
Class :	Soluble
Log S (Ali) :	-2.5
Solubility :	0.741 mg/ml ; 0.00316 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.55
Solubility :	0.658 mg/ml ; 0.00281 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

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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