30414-53-0 Methyl 3-oxovalerate

Introduction

CAS No. :	30414-53-0	MDL No. :	MFCD00011705
Formula :	C6H10O3	Boiling Point :	No data available
Linear Structure Formula :	CH3OOCCH2COCH2CH3	InChI Key :	XJMIXEAZMCTAGH-UHFFFAOYSA-N
M.W :	130.14	Pubchem ID :	121699
Synonyms :		Chemical Name :	Methyl 3-oxovalerate

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.44
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) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	0.44
Log Po/w (WLOGP) :	0.53
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	0.73
Consensus Log Po/w :	0.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.66
Solubility :	28.5 mg/ml ; 0.219 mol/l
Class :	Very soluble
Log S (Ali) :	-0.92
Solubility :	15.7 mg/ml ; 0.121 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.06
Solubility :	11.2 mg/ml ; 0.0861 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.36

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H227-H315-H319-H335	Packing Group:
GHS Pictogram:

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