Propane-1,2-diyl dioctanoate

Introduction

CAS No. :	7384-98-7	MDL No. :	MFCD19705296
Formula :	C19H36O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OVYMWJFNQQOJBU-UHFFFAOYSA-N
M.W :	328.49	Pubchem ID :	94339
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	17
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	96.02
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.64
Log Po/w (XLOGP3) :	6.43
Log Po/w (WLOGP) :	5.18
Log Po/w (MLOGP) :	3.88
Log Po/w (SILICOS-IT) :	5.72
Consensus Log Po/w :	5.17

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.81
Solubility :	0.00514 mg/ml ; 0.0000156 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.33
Solubility :	0.0000154 mg/ml ; 0.000000047 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.71
Solubility :	0.000648 mg/ml ; 0.00000197 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.76

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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