7774-74-5 Thiophene-2-thiol

Introduction

CAS No. :	7774-74-5	MDL No. :	MFCD00051666
Formula :	C4H4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SWEDAZLCYJDAGW-UHFFFAOYSA-N
M.W :	116.20	Pubchem ID :	522674
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.57
TPSA :	67.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	2.04
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	0.389 mg/ml ; 0.00335 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.093 mg/ml ; 0.0008 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.72
Solubility :	2.2 mg/ml ; 0.019 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

Signal Word:	Danger	Class:	9
Precautionary Statements:	P210-P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P332+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	3334
Hazard Statements:	H315-H318-H335-H227	Packing Group:	Ⅲ
GHS Pictogram:

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