3-(3-Fluoro-4-methylphenyl)acrylic acid

Introduction

CAS No. :	261951-72-8	MDL No. :	MFCD01631413
Formula :	C10H9FO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DVZABKDWMCAVGE-SNAWJCMRSA-N
M.W :	180.18	Pubchem ID :	5708478
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.04
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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	2.34
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	2.61
Consensus Log Po/w :	2.4

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.412 mg/ml ; 0.00229 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.311 mg/ml ; 0.00173 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.53
Solubility :	0.537 mg/ml ; 0.00298 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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