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Details of : 2-Methylthiolane
Canonical Smiles : CC1CCCS1
Inchi Key : AJPGNQYBSTXCJE-UHFFFAOYSA-N
IUPAC : 2-methylthiolane
Pubchem ID : 15711
Smiles : CC1CCCS1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 102.05
Volume : 104.989
Density : 0.972
nHA : 0
nHD : 0
nRot : 0
nRing : 1
Max Ring : 5
nHet: 1
fChar : 0
nRig : 5
Flexibility : 0
Stereo Centers : 1
TPSA : 0
logS : -2.076
logP: 2.118
logD7.4 : 2.033
ABSORPTION
Caco-2 Permeability : -4.265
MDCK Permeability : 0.0000187683
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.007
F20% : 0.001
F30% : 0.008
DISTRIBUTION
PPB : 0.690018
VD : 1.461
BBB Penetration : 0.971
Fu : 0.34794
METABOLISM
CYP 1A2 inhibitor : 0.894
CYP 1A2 substrate : 0.866
CYP 2C19 inhibitor : 0.082
CYP 2C19 substrate : 0.841
CYP 2C9 inhibitor : 0.022
CYP 2C9 substrate : 0.7
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.867
CYP 3A4 inhibitor : 0.008
CYP 3A4 substrate : 0.246
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MEDICINAL CHEMISTRY
QED : 0.45
SAscore : 3.691
Fsp : 1
MCE-18 : 11.2
NPscore : -0.005
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.015
H-HT : 0.16
DILI : 0.775
AMES Toxicity : 0.14
Rat Oral Acute Toxicity : 0.114
FDAMDD : 0.063
Skin Sensitization : 0.864
Carcinogencity : 0.894
Eye Corrosion : 0.729
Eye Irritation : 0.99
Respiratory Toxicity : 0.244
Bioconcentration Factor : 1.124
IGC50 : 2.37
LC50FM : 3.101
LC50DM : 4.287
NR-AR : 0.006
NR-AR-LBD: 0.003
NR-AhR : 0.015
NR-Aromatase : 0.007
NR-ER : 0.075
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.006
SR-ARE : 0.019
SR-ATAD5 : 0.005
SR-HSE : 0.097
SR-MMP : 0.007
SR-p53 : 0.011
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 11.195
t1/2 : 0.757
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