trans-Ethyl 2-hydroxycyclohexanecarboxylate

Introduction

CAS No. :	6125-55-9	MDL No. :	MFCD00144298
Formula :	C9H16O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WOGRTPJVNNCUKN-HTQZYQBOSA-N
M.W :	172.22	Pubchem ID :	1268212
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.71
TPSA :	46.53 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) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	1.77
Log Po/w (WLOGP) :	1.1
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	1.23
Consensus Log Po/w :	1.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	2.58 mg/ml ; 0.015 mol/l
Class :	Very soluble
Log S (Ali) :	-2.37
Solubility :	0.743 mg/ml ; 0.00431 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.99
Solubility :	17.7 mg/ml ; 0.103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.83

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H302+H332-H319	Packing Group:	N/A
GHS Pictogram:

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