Octadecane-1-thiol

Introduction

CAS No. :	2885-00-9	MDL No. :	MFCD00004886
Formula :	C18H38S	Boiling Point :	-
Linear Structure Formula :	CH3(CH2)16CH2SH	InChI Key :	QJAOYSPHSNGHNC-UHFFFAOYSA-N
M.W :	286.56	Pubchem ID :	17905
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	16
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	96.57
TPSA :	38.8 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-1.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.1
Log Po/w (XLOGP3) :	9.17
Log Po/w (WLOGP) :	7.18
Log Po/w (MLOGP) :	6.01
Log Po/w (SILICOS-IT) :	7.29
Consensus Log Po/w :	6.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.34
Solubility :	0.000132 mg/ml ; 0.000000459 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.88
Solubility :	0.0000000376 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.25
Solubility :	0.000016 mg/ml ; 0.0000000557 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.4

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P270-P273-P280-P301+P312+P330-P304+P312-P305+P351+P338-P314-P337+P313-P391-P501	UN#:	3077
Hazard Statements:	H302-H319-H332-H372-H400	Packing Group:	Ⅲ
GHS Pictogram:

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