1-Hydroxyoctadecane

Introduction

CAS No. :	112-92-5	MDL No. :	MFCD00002823
Formula :	C18H38O	Boiling Point :	-
Linear Structure Formula :	CH3(CH2)16CH2OH	InChI Key :	GLDOVTGHNKAZLK-UHFFFAOYSA-N
M.W :	270.49	Pubchem ID :	8221
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	16
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	89.8
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) :	-2.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.86
Log Po/w (XLOGP3) :	8.2
Log Po/w (WLOGP) :	6.24
Log Po/w (MLOGP) :	4.93
Log Po/w (SILICOS-IT) :	6.54
Consensus Log Po/w :	6.15

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.63
Solubility :	0.000638 mg/ml ; 0.00000236 mol/l
Class :	Moderately soluble
Log S (Ali) :	-8.49
Solubility :	0.000000885 mg/ml ; 0.0000000033 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.57
Solubility :	0.0000721 mg/ml ; 0.000000267 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.52

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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