1,18-Octadecanediol

Introduction

CAS No. :	3155-43-9	MDL No. :	MFCD17168570
Formula :	C18H38O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LUUFSCNUZAYHAT-UHFFFAOYSA-N
M.W :	286.49	Pubchem ID :	520529
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	17
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	90.96
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.49
Log Po/w (XLOGP3) :	6.61
Log Po/w (WLOGP) :	5.21
Log Po/w (MLOGP) :	4.01
Log Po/w (SILICOS-IT) :	5.97
Consensus Log Po/w :	5.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.66
Solubility :	0.00629 mg/ml ; 0.000022 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.26
Solubility :	0.0000157 mg/ml ; 0.0000000549 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.01
Solubility :	0.000279 mg/ml ; 0.000000975 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.56

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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