3'-(Trifluoromethyl)-[1,1'-biphenyl]-4-carboxylic acid

Introduction

CAS No. :	195457-70-6	MDL No. :	MFCD03424607
Formula :	C14H9F3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LFMPHDUPXVEMAB-UHFFFAOYSA-N
M.W :	266.22	Pubchem ID :	2782717
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.84
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) :	-4.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	4.63
Log Po/w (WLOGP) :	5.22
Log Po/w (MLOGP) :	4.06
Log Po/w (SILICOS-IT) :	3.91
Consensus Log Po/w :	3.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.68
Solubility :	0.0056 mg/ml ; 0.000021 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.14
Solubility :	0.00193 mg/ml ; 0.00000726 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.18
Solubility :	0.00178 mg/ml ; 0.00000667 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

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

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