4-(Trifluoromethoxy)cinnamic Acid

Introduction

CAS No. :	783-13-1	MDL No. :	MFCD00066338
Formula :	C10H7F3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RNYVTJANWYBGPW-ZZXKWVIFSA-N
M.W :	232.16	Pubchem ID :	735857
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.1
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.79
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	3.89
Log Po/w (WLOGP) :	3.83
Log Po/w (MLOGP) :	2.02
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	2.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.74
Solubility :	0.0419 mg/ml ; 0.00018 mol/l
Class :	Soluble
Log S (Ali) :	-4.56
Solubility :	0.00632 mg/ml ; 0.0000272 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.5
Solubility :	0.743 mg/ml ; 0.0032 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.84

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

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