1589-49-7|3-Methoxy-1-propanol

Introduction

CAS No. :	1589-49-7	MDL No. :	MFCD00039550
Formula :	C4H10O2	Boiling Point :	-
Linear Structure Formula :	HO(CH2)3OCH3	InChI Key :	JDFDHBSESGTDAL-UHFFFAOYSA-N
M.W :	90.12	Pubchem ID :	74116
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
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) :	-7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	-0.25
Log Po/w (WLOGP) :	0.02
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	0.13
Consensus Log Po/w :	0.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.04
Solubility :	81.6 mg/ml ; 0.905 mol/l
Class :	Very soluble
Log S (Ali) :	0.09
Solubility :	111.0 mg/ml ; 1.23 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.55
Solubility :	25.5 mg/ml ; 0.282 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.05

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

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