Methyl non-2-enoate

Introduction

CAS No. :	111-79-5	MDL No. :	MFCD00027316
Formula :	C10H18O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZWNPUELCBZVMDA-CMDGGOBGSA-N
M.W :	170.25	Pubchem ID :	5368076
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.7
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.0
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) :	-4.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.99
Log Po/w (XLOGP3) :	3.54
Log Po/w (WLOGP) :	2.69
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	2.6
Consensus Log Po/w :	2.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.369 mg/ml ; 0.00217 mol/l
Class :	Soluble
Log S (Ali) :	-3.78
Solubility :	0.0285 mg/ml ; 0.000167 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.45
Solubility :	0.601 mg/ml ; 0.00353 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.51

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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