Octadec-9-enedioic acid

Introduction

CAS No. :	4494-16-0	MDL No. :	MFCD23135466
Formula :	C18H32O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	312.44	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	16
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	91.71
TPSA :	74.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.52
Log Po/w (XLOGP3) :	5.9
Log Po/w (WLOGP) :	5.17
Log Po/w (MLOGP) :	3.55
Log Po/w (SILICOS-IT) :	4.98
Consensus Log Po/w :	4.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.44
Solubility :	0.0114 mg/ml ; 0.0000365 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.24
Solubility :	0.000018 mg/ml ; 0.0000000575 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.37
Solubility :	0.0134 mg/ml ; 0.0000429 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.07

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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