585-50-2|3-(3-(Trifluoromethyl)phenyl)propanoic acid

Introduction

CAS No. :	585-50-2	MDL No. :	MFCD00090487
Formula :	C10H9F3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YLTJJMIWCCJIHI-UHFFFAOYSA-N
M.W :	218.17	Pubchem ID :	2777683
Synonyms :		Chemical Name :	3-(3-(Trifluoromethyl)phenyl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.8
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) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	2.72
Log Po/w (WLOGP) :	3.87
Log Po/w (MLOGP) :	2.99
Log Po/w (SILICOS-IT) :	2.95
Consensus Log Po/w :	2.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.94
Solubility :	0.251 mg/ml ; 0.00115 mol/l
Class :	Soluble
Log S (Ali) :	-3.16
Solubility :	0.152 mg/ml ; 0.000697 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.47
Solubility :	0.0732 mg/ml ; 0.000336 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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