3,3-Dimethyl-2-oxobutanoic acid

Introduction

CAS No. :	815-17-8	MDL No. :	MFCD00154352
Formula :	C6H10O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IAWVHZJZHDSEOC-UHFFFAOYSA-N
M.W :	130.14	Pubchem ID :	13150
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.67
TPSA :	54.37 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) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.87
Log Po/w (XLOGP3) :	1.07
Log Po/w (WLOGP) :	0.69
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	0.63

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.19
Solubility :	8.42 mg/ml ; 0.0647 mol/l
Class :	Very soluble
Log S (Ali) :	-1.8
Solubility :	2.05 mg/ml ; 0.0157 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.38
Solubility :	54.8 mg/ml ; 0.421 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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