3-Hydroxy-3-methylhexanoic acid

Introduction

CAS No. :	58888-76-9	MDL No. :	MFCD07779366
Formula :	C7H14O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RGRNSTGIHROKJB-UHFFFAOYSA-N
M.W :	146.18	Pubchem ID :	16666688
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.73
TPSA :	57.53 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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	0.54
Log Po/w (WLOGP) :	1.01
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	0.51
Consensus Log Po/w :	0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.82
Solubility :	22.0 mg/ml ; 0.15 mol/l
Class :	Very soluble
Log S (Ali) :	-1.32
Solubility :	7.0 mg/ml ; 0.0479 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.69
Solubility :	29.6 mg/ml ; 0.202 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

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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