(9Z,12Z)-Octadeca-9,12-dien-1-ol

Introduction

CAS No. :	506-43-4	MDL No. :	MFCD00056667
Formula :	C18H34O	Boiling Point :	-
Linear Structure Formula :	H(CH2)5CHCHCH2CHCH(CH2)8OH	InChI Key :	JXNPEDYJTDQORS-HZJYTTRNSA-N
M.W :	266.46	Pubchem ID :	5365682
Synonyms :	cis,cis-Octadeca-9,12-dienol;Linoleic Alcohol	Chemical Name :	(9Z,12Z)-Octadeca-9,12-dien-1-ol

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	14
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	88.85
TPSA :	20.23 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) :	-3.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.32
Log Po/w (XLOGP3) :	6.8
Log Po/w (WLOGP) :	5.79
Log Po/w (MLOGP) :	4.68
Log Po/w (SILICOS-IT) :	6.18
Consensus Log Po/w :	5.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.85
Solubility :	0.00375 mg/ml ; 0.0000141 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.03
Solubility :	0.0000247 mg/ml ; 0.0000000928 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.14
Solubility :	0.00195 mg/ml ; 0.00000731 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.29

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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