2-Methoxypropan-1-ol

Introduction

CAS No. :	1589-47-5	MDL No. :	MFCD00126948
Formula :	C4H10O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YTTFFPATQICAQN-UHFFFAOYSA-N
M.W :	90.12	Pubchem ID :	14846
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	23.59
TPSA :	29.46 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) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	-0.17
Log Po/w (WLOGP) :	0.01
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	-0.04
Consensus Log Po/w :	0.22

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.16
Solubility :	62.4 mg/ml ; 0.692 mol/l
Class :	Very soluble
Log S (Ali) :	0.01
Solubility :	91.5 mg/ml ; 1.02 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.18
Solubility :	60.1 mg/ml ; 0.667 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.36

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

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