(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl 2,2-dihydroxyacetate

Introduction

CAS No. :	111969-64-3	MDL No. :	MFCD00154508
Formula :	C12H22O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BWZMJRSMHQDFIT-KXUCPTDWSA-N
M.W :	230.30	Pubchem ID :	7373179
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	61.29
TPSA :	66.76 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) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	2.79
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	1.13
Consensus Log Po/w :	1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.76
Solubility :	0.399 mg/ml ; 0.00173 mol/l
Class :	Soluble
Log S (Ali) :	-3.85
Solubility :	0.0327 mg/ml ; 0.000142 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.66
Solubility :	50.3 mg/ml ; 0.218 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.31

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P260-P280-P391-P314-P305+P351+P338+P310	UN#:	3077
Hazard Statements:	H318-H373-H411	Packing Group:	Ⅲ
GHS Pictogram:

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