3',5'-Bis(trifluoromethyl)phenylacetylene

Introduction

CAS No. :	88444-81-9	MDL No. :	MFCD01861850
Formula :	C10H4F6	Boiling Point :	No data available
Linear Structure Formula :	HC2C6H3(CF3)2	InChI Key :	MAHIBRPXUPUAIF-UHFFFAOYSA-N
M.W :	238.13	Pubchem ID :	1512607
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.38
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	3.94
Log Po/w (WLOGP) :	6.09
Log Po/w (MLOGP) :	4.85
Log Po/w (SILICOS-IT) :	4.55
Consensus Log Po/w :	4.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.94
Solubility :	0.0271 mg/ml ; 0.000114 mol/l
Class :	Soluble
Log S (Ali) :	-3.64
Solubility :	0.0546 mg/ml ; 0.000229 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.26
Solubility :	0.0131 mg/ml ; 0.000055 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.22

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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