4-(((1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl)oxy)-4-oxobutanoic acid

Introduction

CAS No. :	77341-67-4	MDL No. :	MFCD00002788
Formula :	C14H24O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BLILOGGUTRWFNI-GRYCIOLGSA-N
M.W :	256.34	Pubchem ID :	11219061
Synonyms :		Chemical Name :	4-(((1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl)oxy)-4-oxobutanoic acid

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.35
TPSA :	63.6 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) :	-5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	3.43
Log Po/w (WLOGP) :	2.86
Log Po/w (MLOGP) :	2.27
Log Po/w (SILICOS-IT) :	2.24
Consensus Log Po/w :	2.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.164 mg/ml ; 0.000639 mol/l
Class :	Soluble
Log S (Ali) :	-4.45
Solubility :	0.00918 mg/ml ; 0.0000358 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.94
Solubility :	2.92 mg/ml ; 0.0114 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.59

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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