Propylene Glycol Monostearate

Introduction

CAS No. :	1323-39-3	MDL No. :	MFCD00021902
Formula :	C21H42O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FKOKUHFZNIUSLW-UHFFFAOYSA-N
M.W :	342.56	Pubchem ID :	14878
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.95
Num. rotatable bonds :	19
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	105.51
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.04
Log Po/w (XLOGP3) :	8.34
Log Po/w (WLOGP) :	6.17
Log Po/w (MLOGP) :	4.48
Log Po/w (SILICOS-IT) :	6.86
Consensus Log Po/w :	6.18

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.96
Solubility :	0.000372 mg/ml ; 0.00000109 mol/l
Class :	Moderately soluble
Log S (Ali) :	-9.18
Solubility :	0.000000225 mg/ml ; 0.0000000007 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.66
Solubility :	0.0000743 mg/ml ; 0.000000217 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.92

Signal Word:	Warning	Class:
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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