(R)-2,2-Dimethyl-1,3-dioxolane-4-carbaldehyde

Introduction

CAS No. :	15186-48-8	MDL No. :	MFCD00269682
Formula :	C6H10O3	Boiling Point :	-
Linear Structure Formula :	(CH3)2CO2C2H3COH	InChI Key :	YSGPYVWACGYQDJ-YFKPBYRVSA-N
M.W :	130.14	Pubchem ID :	259712
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.25
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	-0.02
Log Po/w (WLOGP) :	0.34
Log Po/w (MLOGP) :	-0.41
Log Po/w (SILICOS-IT) :	1.15
Consensus Log Po/w :	0.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.57
Solubility :	35.2 mg/ml ; 0.27 mol/l
Class :	Very soluble
Log S (Ali) :	-0.28
Solubility :	68.8 mg/ml ; 0.529 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.64
Solubility :	30.2 mg/ml ; 0.232 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.62

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P273-P240-P210-P233-P243-P241-P242-P280-P370+P378-P312-P391-P303+P361+P353-P403+P235	UN#:	1993
Hazard Statements:	H303-H411-H225	Packing Group:	Ⅲ
GHS Pictogram:

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