(1,3-Dioxolan-2-yl)methanol

Introduction

CAS No. :	5694-68-8	MDL No. :	MFCD08062572
Formula :	C4H8O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZAGUSKAXELYWCE-UHFFFAOYSA-N
M.W :	104.10	Pubchem ID :	294864
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	22.56
TPSA :	38.69 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) :	-10.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	-4.74
Log Po/w (WLOGP) :	-0.65
Log Po/w (MLOGP) :	-1.05
Log Po/w (SILICOS-IT) :	0.54
Consensus Log Po/w :	-0.89

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	2.57
Solubility :	38400.0 mg/ml ; 369.0 mol/l
Class :	Highly soluble
Log S (Ali) :	4.56
Solubility :	3740000.0 mg/ml ; 35900.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.28
Solubility :	199.0 mg/ml ; 1.91 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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