Ethyl 4-methylenecyclohexanecarboxylate

Introduction

CAS No. :	145576-28-9	MDL No. :	MFCD12498694
Formula :	C10H16O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DLVGFWIRQAUWDC-UHFFFAOYSA-N
M.W :	168.23	Pubchem ID :	15151435
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.7
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.88
TPSA :	26.3 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) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	1.93
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	2.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.9
Solubility :	2.11 mg/ml ; 0.0126 mol/l
Class :	Very soluble
Log S (Ali) :	-2.11
Solubility :	1.32 mg/ml ; 0.00783 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.18
Solubility :	1.12 mg/ml ; 0.00665 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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