4-(Trifluoromethyl)phenylacetylene

Introduction

CAS No. :	705-31-7	MDL No. :	MFCD01861903
Formula :	C9H5F3	Boiling Point :	-
Linear Structure Formula :	C6H4(CF3)CCH	InChI Key :	XTKBMZQCDBHHKY-UHFFFAOYSA-N
M.W :	170.13	Pubchem ID :	4348295
Synonyms :		Chemical Name :	4-(Trifluoromethyl)phenylacetylene

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.38
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	3.19
Log Po/w (WLOGP) :	3.92
Log Po/w (MLOGP) :	3.89
Log Po/w (SILICOS-IT) :	3.45
Consensus Log Po/w :	3.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.21
Solubility :	0.105 mg/ml ; 0.000619 mol/l
Class :	Soluble
Log S (Ali) :	-2.86
Solubility :	0.234 mg/ml ; 0.00138 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.36
Solubility :	0.0743 mg/ml ; 0.000437 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235	UN#:	1993
Hazard Statements:	H225	Packing Group:	Ⅱ
GHS Pictogram:

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