Ethyl 4-hydroxycyclohexanecarboxylate

Introduction

CAS No. :	17159-80-7	MDL No. :	MFCD00192156
Formula :	C9H16O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	172.22	Pubchem ID :	-
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) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	1.04
Log Po/w (WLOGP) :	1.1
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	1.23
Consensus Log Po/w :	1.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.36
Solubility :	7.43 mg/ml ; 0.0432 mol/l
Class :	Very soluble
Log S (Ali) :	-1.61
Solubility :	4.25 mg/ml ; 0.0247 mol/l
Class :	Very 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 :	2.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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