Methyl 5-methyl-3-oxohexanoate

Introduction

CAS No. :	30414-55-2	MDL No. :	MFCD12031307
Formula :	C8H14O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WUGKTJAKSVEAFG-UHFFFAOYSA-N
M.W :	158.20	Pubchem ID :	121701
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.05
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) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	1.23
Log Po/w (WLOGP) :	1.16
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	1.38
Consensus Log Po/w :	1.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.27
Solubility :	8.58 mg/ml ; 0.0542 mol/l
Class :	Very soluble
Log S (Ali) :	-1.74
Solubility :	2.89 mg/ml ; 0.0183 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.52
Solubility :	4.72 mg/ml ; 0.0299 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

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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