(E)-3-(4-(Trifluoromethyl)phenyl)prop-2-en-1-ol

Introduction

CAS No. :	125617-18-7	MDL No. :	MFCD19685955
Formula :	C10H9F3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	INQSGMFXAGSIPB-OWOJBTEDSA-N
M.W :	202.17	Pubchem ID :	10512285
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.5
TPSA :	20.23 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) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	2.56
Log Po/w (WLOGP) :	3.75
Log Po/w (MLOGP) :	3.1
Log Po/w (SILICOS-IT) :	3.21
Consensus Log Po/w :	2.97

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.302 mg/ml ; 0.00149 mol/l
Class :	Soluble
Log S (Ali) :	-2.63
Solubility :	0.471 mg/ml ; 0.00233 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.21
Solubility :	0.125 mg/ml ; 0.000618 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H317-H319	Packing Group:
GHS Pictogram:

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