Oleicacidlaurylester

Introduction

CAS No. :	36078-10-1	MDL No. :	MFCD30719778
Formula :	C30H58O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OXPCWUWUWIWSGI-MSUUIHNZSA-N
M.W :	450.78	Pubchem ID :	6437535
Synonyms :	Dodecyl oleate	Chemical Name :	Oleicacidlaurylester

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	27
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	147.14
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	0.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	7.36
Log Po/w (XLOGP3) :	13.16
Log Po/w (WLOGP) :	10.49
Log Po/w (MLOGP) :	7.09
Log Po/w (SILICOS-IT) :	11.39
Consensus Log Po/w :	9.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-9.14
Solubility :	0.000000324 mg/ml ; 0.0000000007 mol/l
Class :	Poorly soluble
Log S (Ali) :	-13.76
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-10.43
Solubility :	0.0000000169 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.53

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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