402-50-6|1-(Trifluoromethyl)-4-vinylbenzene

Introduction

CAS No. :	402-50-6	MDL No. :	MFCD00075539
Formula :	C9H7F3	Boiling Point :	-
Linear Structure Formula :	H2CCH((C6H4)CF3)	InChI Key :	CEWDRCQPGANDRS-UHFFFAOYSA-N
M.W :	172.15	Pubchem ID :	2782798
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.54
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	3.72
Log Po/w (WLOGP) :	4.39
Log Po/w (MLOGP) :	3.89
Log Po/w (SILICOS-IT) :	3.61
Consensus Log Po/w :	3.58

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.49
Solubility :	0.0558 mg/ml ; 0.000324 mol/l
Class :	Soluble
Log S (Ali) :	-3.41
Solubility :	0.0668 mg/ml ; 0.000388 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.73
Solubility :	0.0324 mg/ml ; 0.000188 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.53

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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