18-Methoxy-18-oxooctadecanoic acid

Introduction

CAS No. :	72849-35-5	MDL No. :	MFCD00673469
Formula :	C19H36O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RHRXFESGFLYUHB-UHFFFAOYSA-N
M.W :	328.49	Pubchem ID :	320844
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	18
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	96.5
TPSA :	63.6 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) :	-3.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.07
Log Po/w (XLOGP3) :	6.7
Log Po/w (WLOGP) :	5.49
Log Po/w (MLOGP) :	3.88
Log Po/w (SILICOS-IT) :	5.74
Consensus Log Po/w :	5.18

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.91
Solubility :	0.00404 mg/ml ; 0.0000123 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.84
Solubility :	0.00000475 mg/ml ; 0.0000000145 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.78
Solubility :	0.000544 mg/ml ; 0.00000166 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.76

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

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