1-Ethynyl-1-cyclohexanol

Introduction

CAS No. :	78-27-3	MDL No. :	MFCD00003858
Formula :	C8H12O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QYLFHLNFIHBCPR-UHFFFAOYSA-N
M.W :	124.18	Pubchem ID :	6525
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.82
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	1.39
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	2.07
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.7
Solubility :	2.48 mg/ml ; 0.02 mol/l
Class :	Very soluble
Log S (Ali) :	-1.77
Solubility :	2.1 mg/ml ; 0.0169 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.0
Solubility :	12.4 mg/ml ; 0.1 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.78

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P302+P352+P312-P305+P351+P338-P332+P313-P337+P313-P405-P501	UN#:	2811
Hazard Statements:	H302-H311-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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