Nonyl(phenyl)sulfane

Introduction

CAS No. :	56358-04-4	MDL No. :	MFCD27997988
Formula :	C15H24S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JXASPOITXHFJLW-UHFFFAOYSA-N
M.W :	236.42	Pubchem ID :	11746643
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	9
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.62
TPSA :	25.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.89
Log Po/w (XLOGP3) :	6.39
Log Po/w (WLOGP) :	5.53
Log Po/w (MLOGP) :	5.19
Log Po/w (SILICOS-IT) :	5.3
Consensus Log Po/w :	5.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.01
Solubility :	0.00228 mg/ml ; 0.00000966 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.71
Solubility :	0.0000457 mg/ml ; 0.000000193 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.14
Solubility :	0.000171 mg/ml ; 0.000000724 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.82

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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