1,3-Dimethoxypropan-2-ol

Introduction

CAS No. :	623-69-8	MDL No. :	MFCD01076303
Formula :	C5H12O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZESKRVSPQJVIMH-UHFFFAOYSA-N
M.W :	120.15	Pubchem ID :	12190
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	29.48
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) :	-7.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	-0.69
Log Po/w (WLOGP) :	-0.36
Log Po/w (MLOGP) :	-0.65
Log Po/w (SILICOS-IT) :	0.01
Consensus Log Po/w :	-0.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.11
Solubility :	156.0 mg/ml ; 1.3 mol/l
Class :	Highly soluble
Log S (Ali) :	0.35
Solubility :	270.0 mg/ml ; 2.25 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.37
Solubility :	51.3 mg/ml ; 0.427 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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