2-(((Dodecylthio)carbonothioyl)thio)-2-methylpropanoic acid

Introduction

CAS No. :	461642-78-4	MDL No. :	MFCD10698871
Formula :	C17H32O2S3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DZFGVGDQHQHOKZ-UHFFFAOYSA-N
M.W :	364.63	Pubchem ID :	11473994
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	15
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	108.62
TPSA :	119.99 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.38
Log Po/w (XLOGP3) :	7.97
Log Po/w (WLOGP) :	6.52
Log Po/w (MLOGP) :	4.33
Log Po/w (SILICOS-IT) :	6.71
Consensus Log Po/w :	5.98

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-6.13
Solubility :	0.000269 mg/ml ; 0.000000738 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.34
Solubility :	0.0000000166 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-5.24
Solubility :	0.0021 mg/ml ; 0.00000575 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.89

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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