93635-76-8|(2S,3R)-Ethyl 3-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,3-dihydroxy-2-methylpropanoate

Introduction

CAS No. :	93635-76-8	MDL No. :	MFCD11112138
Formula :	C11H20O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BHCHXRCKXIVVCN-XLDPMVHQSA-N
M.W :	248.27	Pubchem ID :	52987879
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	58.73
TPSA :	85.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	-0.31
Log Po/w (WLOGP) :	-0.19
Log Po/w (MLOGP) :	-0.49
Log Po/w (SILICOS-IT) :	0.66
Consensus Log Po/w :	0.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.85
Solubility :	34.7 mg/ml ; 0.14 mol/l
Class :	Very soluble
Log S (Ali) :	-1.02
Solubility :	23.8 mg/ml ; 0.0957 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.55
Solubility :	70.8 mg/ml ; 0.285 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.12

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

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