Ethyl 3-oxocyclohexane-1-carboxylate

Introduction

CAS No. :	33668-25-6	MDL No. :	MFCD00205583
Formula :	C9H14O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YLRVJPQVDQQBOX-UHFFFAOYSA-N
M.W :	170.21	Pubchem ID :	118096
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.75
TPSA :	43.37 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) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	0.62
Log Po/w (WLOGP) :	1.31
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	1.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.09
Solubility :	13.9 mg/ml ; 0.0817 mol/l
Class :	Very soluble
Log S (Ali) :	-1.11
Solubility :	13.4 mg/ml ; 0.0785 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.68
Solubility :	3.55 mg/ml ; 0.0208 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

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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