1,2,3,5,6-Pentathiepane

Introduction

CAS No. :	292-46-6	MDL No. :	MFCD03840531
Formula :	C2H4S5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DZKOKXZNCDGVRY-UHFFFAOYSA-N
M.W :	188.38	Pubchem ID :	67521
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.57
TPSA :	126.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	2.0
Log Po/w (WLOGP) :	3.33
Log Po/w (MLOGP) :	0.45
Log Po/w (SILICOS-IT) :	3.65
Consensus Log Po/w :	2.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.27
Solubility :	1.02 mg/ml ; 0.0054 mol/l
Class :	Soluble
Log S (Ali) :	-4.28
Solubility :	0.00982 mg/ml ; 0.0000521 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-0.99
Solubility :	19.5 mg/ml ; 0.103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.86

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

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