Methyl phenyl disulfide

Details

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Internal ID 50c5334a-79c1-4e0d-83a7-fbcde961f27d
Taxonomy Benzenoids > Benzene and substituted derivatives
IUPAC Name (methyldisulfanyl)benzene
SMILES (Canonical) CSSC1=CC=CC=C1
SMILES (Isomeric) CSSC1=CC=CC=C1
InChI InChI=1S/C7H8S2/c1-8-9-7-5-3-2-4-6-7/h2-6H,1H3
InChI Key LMSQHVXHZCNJEP-UHFFFAOYSA-N
Popularity 9 references in papers

Physical and Chemical Properties

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Molecular Formula C7H8S2
Molecular Weight 156.30 g/mol
Exact Mass 156.00674260 g/mol
Topological Polar Surface Area (TPSA) 50.60 Ų
XlogP 2.50
Atomic LogP (AlogP) 3.06
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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14173-25-2
Disulfide, methyl phenyl
(methyldisulfanyl)benzene
Methyl phenyl disulphide
Phenyl methyl disulfide
CY4EJP36CL
NSC-87076
NSC677545
NSC-677545
methyldisulfanyl-benzene
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Methyl phenyl disulfide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9901 99.01%
Caco-2 + 0.8714 87.14%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Lysosomes 0.5249 52.49%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9617 96.17%
OATP1B3 inhibitior + 0.9575 95.75%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.8864 88.64%
P-glycoprotein inhibitior - 0.9894 98.94%
P-glycoprotein substrate - 0.9741 97.41%
CYP3A4 substrate - 0.7694 76.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6990 69.90%
CYP3A4 inhibition - 0.8038 80.38%
CYP2C9 inhibition + 0.6234 62.34%
CYP2C19 inhibition - 0.5633 56.33%
CYP2D6 inhibition - 0.8746 87.46%
CYP1A2 inhibition + 0.5648 56.48%
CYP2C8 inhibition - 0.8955 89.55%
CYP inhibitory promiscuity + 0.6264 62.64%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5043 50.43%
Carcinogenicity (trinary) Non-required 0.5511 55.11%
Eye corrosion + 0.8954 89.54%
Eye irritation + 0.9893 98.93%
Skin irritation + 0.8236 82.36%
Skin corrosion - 0.7283 72.83%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8027 80.27%
Micronuclear - 0.7168 71.68%
Hepatotoxicity + 0.9375 93.75%
skin sensitisation + 0.7128 71.28%
Respiratory toxicity - 0.8556 85.56%
Reproductive toxicity - 0.5667 56.67%
Mitochondrial toxicity - 0.8125 81.25%
Nephrotoxicity + 0.6200 62.00%
Acute Oral Toxicity (c) III 0.6012 60.12%
Estrogen receptor binding - 0.9081 90.81%
Androgen receptor binding - 0.8328 83.28%
Thyroid receptor binding - 0.8377 83.77%
Glucocorticoid receptor binding - 0.8104 81.04%
Aromatase binding - 0.8917 89.17%
PPAR gamma - 0.7817 78.17%
Honey bee toxicity - 0.9630 96.30%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.9500 95.00%
Fish aquatic toxicity + 0.9562 95.62%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.56% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.06% 94.62%
CHEMBL2581 P07339 Cathepsin D 86.63% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 84.00% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.67% 86.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Allium stipitatum

Cross-Links

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PubChem 84234
LOTUS LTS0072755
wikiData Q27275886