6-Methylthiohexylthiourea

Details

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Internal ID f992f690-285e-46a1-98dd-e5fc76cc648a
Taxonomy Organosulfur compounds > Thioureas
IUPAC Name 6-methylsulfanylhexylthiourea
SMILES (Canonical) CSCCCCCCNC(=S)N
SMILES (Isomeric) CSCCCCCCNC(=S)N
InChI InChI=1S/C8H18N2S2/c1-12-7-5-3-2-4-6-10-8(9)11/h2-7H2,1H3,(H3,9,10,11)
InChI Key OVTXKMKNAHBMDR-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C8H18N2S2
Molecular Weight 206.40 g/mol
Exact Mass 206.09114093 g/mol
Topological Polar Surface Area (TPSA) 95.40 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.74
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-Methylthiohexylthiourea

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9590 95.90%
Caco-2 + 0.6281 62.81%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.9067 90.67%
OATP2B1 inhibitior - 0.8544 85.44%
OATP1B1 inhibitior + 0.9582 95.82%
OATP1B3 inhibitior + 0.9442 94.42%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.9371 93.71%
P-glycoprotein inhibitior - 0.9821 98.21%
P-glycoprotein substrate + 0.5812 58.12%
CYP3A4 substrate - 0.6140 61.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7687 76.87%
CYP3A4 inhibition - 0.9093 90.93%
CYP2C9 inhibition - 0.8108 81.08%
CYP2C19 inhibition - 0.7165 71.65%
CYP2D6 inhibition - 0.8897 88.97%
CYP1A2 inhibition - 0.6442 64.42%
CYP2C8 inhibition - 0.9648 96.48%
CYP inhibitory promiscuity - 0.9217 92.17%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.5432 54.32%
Eye corrosion - 0.7236 72.36%
Eye irritation + 0.6674 66.74%
Skin irritation - 0.6032 60.32%
Skin corrosion - 0.6080 60.80%
Ames mutagenesis - 0.7391 73.91%
Human Ether-a-go-go-Related Gene inhibition - 0.4118 41.18%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.5967 59.67%
skin sensitisation - 0.5834 58.34%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity - 0.8111 81.11%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.5618 56.18%
Acute Oral Toxicity (c) III 0.7054 70.54%
Estrogen receptor binding - 0.7441 74.41%
Androgen receptor binding - 0.8920 89.20%
Thyroid receptor binding + 0.6332 63.32%
Glucocorticoid receptor binding - 0.8316 83.16%
Aromatase binding - 0.8497 84.97%
PPAR gamma - 0.6342 63.42%
Honey bee toxicity - 0.9672 96.72%
Biodegradation + 0.6500 65.00%
Crustacea aquatic toxicity + 0.7224 72.24%
Fish aquatic toxicity + 0.6479 64.79%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.25% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 95.07% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.77% 91.11%
CHEMBL2581 P07339 Cathepsin D 87.68% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.79% 99.17%
CHEMBL4179 P45984 c-Jun N-terminal kinase 2 85.14% 90.75%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.32% 97.29%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 83.40% 91.79%
CHEMBL4506 Q96EB6 NAD-dependent deacetylase sirtuin 1 80.20% 88.33%
CHEMBL261 P00915 Carbonic anhydrase I 80.18% 96.76%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.17% 89.34%

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.
Paysonia grandiflora

Cross-Links

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PubChem 103846112
LOTUS LTS0130519
wikiData Q105201418