Ethyl 1-methyl-4-oxocyclohexanecarboxylate

Introduction

CAS No. :	147905-77-9	MDL No. :	MFCD17018639
Formula :	C10H16O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GYDKHYAZKCAMAS-UHFFFAOYSA-N
M.W :	184.23	Pubchem ID :	21911973
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.29
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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	0.98
Log Po/w (WLOGP) :	1.7
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	2.29
Consensus Log Po/w :	1.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.4
Solubility :	7.31 mg/ml ; 0.0397 mol/l
Class :	Very soluble
Log S (Ali) :	-1.48
Solubility :	6.12 mg/ml ; 0.0332 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.29
Solubility :	0.938 mg/ml ; 0.00509 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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