2,3-Dimethylbutanoic acid

Introduction

CAS No. :	14287-61-7	MDL No. :	MFCD00045888
Formula :	C6H12O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XFOASZQZPWEJAA-UHFFFAOYSA-N
M.W :	116.16	Pubchem ID :	26608
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.73
TPSA :	37.3 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) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	1.63
Log Po/w (WLOGP) :	1.36
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	0.59
Consensus Log Po/w :	1.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.46
Solubility :	4.07 mg/ml ; 0.0351 mol/l
Class :	Very soluble
Log S (Ali) :	-2.03
Solubility :	1.09 mg/ml ; 0.00942 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.46
Solubility :	40.5 mg/ml ; 0.348 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.16

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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