(4R,5S)-Methyl 2,2,5-trimethyl-1,3-dioxolane-4-carboxylate

Introduction

CAS No. :	78086-72-3	MDL No. :	MFCD00077802
Formula :	C8H14O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AELKYRWKHKGMAD-NTSWFWBYSA-N
M.W :	174.19	Pubchem ID :	853434
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.95
TPSA :	44.76 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) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	0.81
Log Po/w (WLOGP) :	0.7
Log Po/w (MLOGP) :	0.24
Log Po/w (SILICOS-IT) :	0.91
Consensus Log Po/w :	1.01

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.3
Solubility :	8.76 mg/ml ; 0.0503 mol/l
Class :	Very soluble
Log S (Ali) :	-1.33
Solubility :	8.12 mg/ml ; 0.0466 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.95
Solubility :	19.4 mg/ml ; 0.111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.36

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P403+P235	UN#:	1993
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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