(R)-1-Iodo-2-methylundecane

Details

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Internal ID 32580709-a340-4f3a-aca3-174891ba7942
Taxonomy Organohalogen compounds > Organoiodides
IUPAC Name (2R)-1-iodo-2-methylundecane
SMILES (Canonical) CCCCCCCCCC(C)CI
SMILES (Isomeric) CCCCCCCCC[C@@H](C)CI
InChI InChI=1S/C12H25I/c1-3-4-5-6-7-8-9-10-12(2)11-13/h12H,3-11H2,1-2H3/t12-/m1/s1
InChI Key RTWBFGUVCAVDFO-GFCCVEGCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C12H25I
Molecular Weight 296.23 g/mol
Exact Mass 296.10010 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 7.20
Atomic LogP (AlogP) 5.20
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (R)-1-Iodo-2-methylundecane

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9872 98.72%
Caco-2 + 0.8539 85.39%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.5669 56.69%
OATP2B1 inhibitior - 0.8455 84.55%
OATP1B1 inhibitior + 0.9498 94.98%
OATP1B3 inhibitior + 0.9438 94.38%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.8335 83.35%
P-glycoprotein inhibitior - 0.9509 95.09%
P-glycoprotein substrate - 0.8778 87.78%
CYP3A4 substrate - 0.6687 66.87%
CYP2C9 substrate - 0.8110 81.10%
CYP2D6 substrate - 0.7417 74.17%
CYP3A4 inhibition - 0.9467 94.67%
CYP2C9 inhibition - 0.9041 90.41%
CYP2C19 inhibition - 0.8994 89.94%
CYP2D6 inhibition - 0.8836 88.36%
CYP1A2 inhibition - 0.5120 51.20%
CYP2C8 inhibition - 0.9763 97.63%
CYP inhibitory promiscuity - 0.8439 84.39%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5500 55.00%
Carcinogenicity (trinary) Non-required 0.6947 69.47%
Eye corrosion + 0.9756 97.56%
Eye irritation + 0.9519 95.19%
Skin irritation + 0.7748 77.48%
Skin corrosion - 0.9162 91.62%
Ames mutagenesis - 0.8700 87.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5653 56.53%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.7413 74.13%
skin sensitisation + 0.9384 93.84%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity - 0.6933 69.33%
Mitochondrial toxicity - 1.0000 100.00%
Nephrotoxicity + 0.6922 69.22%
Acute Oral Toxicity (c) III 0.4759 47.59%
Estrogen receptor binding - 0.8722 87.22%
Androgen receptor binding - 0.8440 84.40%
Thyroid receptor binding - 0.6213 62.13%
Glucocorticoid receptor binding - 0.8340 83.40%
Aromatase binding - 0.7683 76.83%
PPAR gamma - 0.8227 82.27%
Honey bee toxicity - 0.9862 98.62%
Biodegradation + 0.8250 82.50%
Crustacea aquatic toxicity + 0.7834 78.34%
Fish aquatic toxicity + 0.9853 98.53%

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
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.79% 92.86%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.57% 97.29%
CHEMBL2581 P07339 Cathepsin D 94.13% 98.95%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 94.05% 85.94%
CHEMBL230 P35354 Cyclooxygenase-2 93.51% 89.63%
CHEMBL2885 P07451 Carbonic anhydrase III 92.35% 87.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.04% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 89.67% 97.79%
CHEMBL1907 P15144 Aminopeptidase N 89.57% 93.31%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 89.08% 91.81%
CHEMBL221 P23219 Cyclooxygenase-1 88.61% 90.17%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 88.34% 92.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.89% 97.25%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 85.47% 90.24%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.36% 99.17%
CHEMBL299 P17252 Protein kinase C alpha 84.76% 98.03%
CHEMBL260 Q16539 MAP kinase p38 alpha 84.29% 97.78%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.05% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 82.94% 94.73%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.00% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.86% 96.47%

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.
Thymus quinquecostatus
Thymus vulgaris

Cross-Links

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PubChem 102424794
NPASS NPC100616