(3R,4R)-3,4-dimethylheptane

Details

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Internal ID 10627723-1e2d-4ecc-a4b4-5f3dcb7d6606
Taxonomy Hydrocarbons > Saturated hydrocarbons
IUPAC Name (3R,4R)-3,4-dimethylheptane
SMILES (Canonical) CCCC(C)C(C)CC
SMILES (Isomeric) CCC[C@@H](C)[C@H](C)CC
InChI InChI=1S/C9H20/c1-5-7-9(4)8(3)6-2/h8-9H,5-7H2,1-4H3/t8-,9-/m1/s1
InChI Key MAKRYGRRIKSDES-RKDXNWHRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C9H20
Molecular Weight 128.25 g/mol
Exact Mass 128.156500638 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 3.47
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3R,4R)-3,4-dimethylheptane

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9917 99.17%
Caco-2 + 0.9296 92.96%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability + 0.7714 77.14%
Subcellular localzation Lysosomes 0.5432 54.32%
OATP2B1 inhibitior - 0.8332 83.32%
OATP1B1 inhibitior + 0.9347 93.47%
OATP1B3 inhibitior + 0.9471 94.71%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.9454 94.54%
P-glycoprotein inhibitior - 0.9809 98.09%
P-glycoprotein substrate - 0.9366 93.66%
CYP3A4 substrate - 0.7739 77.39%
CYP2C9 substrate - 0.8153 81.53%
CYP2D6 substrate - 0.7243 72.43%
CYP3A4 inhibition - 0.9842 98.42%
CYP2C9 inhibition - 0.9267 92.67%
CYP2C19 inhibition - 0.9483 94.83%
CYP2D6 inhibition - 0.9386 93.86%
CYP1A2 inhibition - 0.6549 65.49%
CYP2C8 inhibition - 0.9935 99.35%
CYP inhibitory promiscuity - 0.7959 79.59%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6000 60.00%
Carcinogenicity (trinary) Non-required 0.6062 60.62%
Eye corrosion + 0.9906 99.06%
Eye irritation + 0.9864 98.64%
Skin irritation + 0.8624 86.24%
Skin corrosion - 0.9704 97.04%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6156 61.56%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.6802 68.02%
skin sensitisation + 0.9268 92.68%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity - 0.9086 90.86%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.5981 59.81%
Acute Oral Toxicity (c) III 0.5369 53.69%
Estrogen receptor binding - 0.9138 91.38%
Androgen receptor binding - 0.8736 87.36%
Thyroid receptor binding - 0.8396 83.96%
Glucocorticoid receptor binding - 0.9380 93.80%
Aromatase binding - 0.8523 85.23%
PPAR gamma - 0.9101 91.01%
Honey bee toxicity - 0.9585 95.85%
Biodegradation + 0.5750 57.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9752 97.52%

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
CHEMBL2581 P07339 Cathepsin D 92.06% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.59% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.62% 97.25%
CHEMBL1907 P15144 Aminopeptidase N 84.09% 93.31%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 81.88% 97.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.99% 93.56%
CHEMBL2885 P07451 Carbonic anhydrase III 80.82% 87.45%

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.
Panax ginseng

Cross-Links

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PubChem 59954486
NPASS NPC222721