160542-02-9 1-Ethynyl-4-(trifluoromethoxy)benzene

Introduction

CAS No. :	160542-02-9	MDL No. :	MFCD03094333
Formula :	C9H5F3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RWWGGRCLMVYXPM-UHFFFAOYSA-N
M.W :	186.13	Pubchem ID :	2778494
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.06
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	3.35
Log Po/w (WLOGP) :	3.91
Log Po/w (MLOGP) :	2.82
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	3.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.0903 mg/ml ; 0.000485 mol/l
Class :	Soluble
Log S (Ali) :	-3.22
Solubility :	0.112 mg/ml ; 0.000601 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.11
Solubility :	0.145 mg/ml ; 0.00078 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

Signal Word:	Danger	Class:	3
Precautionary Statements:	P280-P273-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H302-H317-H319-H411	Packing Group:	Ⅲ
GHS Pictogram:

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