3-Ethynylphenol

Introduction

CAS No. :	10401-11-3	MDL No. :	MFCD00078347
Formula :	C8H6O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AODMJIOEGCBUQL-UHFFFAOYSA-N
M.W :	118.13	Pubchem ID :	139144
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.4
TPSA :	20.23 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) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	1.84
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	2.05
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.22
Solubility :	0.704 mg/ml ; 0.00596 mol/l
Class :	Soluble
Log S (Ali) :	-1.89
Solubility :	1.54 mg/ml ; 0.013 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.85
Solubility :	1.66 mg/ml ; 0.014 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.23

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H332	Packing Group:
GHS Pictogram:

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