3-(3-Bromo-2-fluorophenyl)propanoic acid

Introduction

CAS No. :	1261814-91-8	MDL No. :	MFCD18391365
Formula :	C9H8BrFO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QUTHCORUZVGKKY-UHFFFAOYSA-N
M.W :	247.06	Pubchem ID :	58614096
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
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 :	50.45
TPSA :	37.3 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) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	2.47
Log Po/w (WLOGP) :	3.03
Log Po/w (MLOGP) :	3.11
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	2.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.07
Solubility :	0.21 mg/ml ; 0.000848 mol/l
Class :	Soluble
Log S (Ali) :	-2.9
Solubility :	0.313 mg/ml ; 0.00127 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.72
Solubility :	0.0473 mg/ml ; 0.000191 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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