(R)-3-Methylheptane

Details

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Internal ID 6ecb4eb8-5b21-4078-a3ab-3f8bbd5617fe
Taxonomy Hydrocarbons > Saturated hydrocarbons
IUPAC Name (3R)-3-methylheptane
SMILES (Canonical) CCCCC(C)CC
SMILES (Isomeric) CCCC[C@H](C)CC
InChI InChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3/t8-/m1/s1
InChI Key LAIUFBWHERIJIH-MRVPVSSYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C8H18
Molecular Weight 114.23 g/mol
Exact Mass 114.140850574 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 3.22
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 (R)-3-Methylheptane

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 + 0.9658 96.58%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability + 0.7000 70.00%
Subcellular localzation Lysosomes 0.5432 54.32%
OATP2B1 inhibitior - 0.8347 83.47%
OATP1B1 inhibitior + 0.9370 93.70%
OATP1B3 inhibitior + 0.9471 94.71%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.9538 95.38%
P-glycoprotein inhibitior - 0.9874 98.74%
P-glycoprotein substrate - 0.8813 88.13%
CYP3A4 substrate - 0.7373 73.73%
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 - 0.9868 98.68%
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 + 0.9930 99.30%
Skin irritation + 0.8624 86.24%
Skin corrosion - 0.9704 97.04%
Ames mutagenesis - 0.9600 96.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5794 57.94%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.8000 80.00%
skin sensitisation + 0.9268 92.68%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity - 0.9086 90.86%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.6178 61.78%
Acute Oral Toxicity (c) III 0.5369 53.69%
Estrogen receptor binding - 0.9264 92.64%
Androgen receptor binding - 0.8396 83.96%
Thyroid receptor binding - 0.8225 82.25%
Glucocorticoid receptor binding - 0.9392 93.92%
Aromatase binding - 0.8544 85.44%
PPAR gamma - 0.9248 92.48%
Honey bee toxicity - 0.9897 98.97%
Biodegradation + 0.6750 67.50%
Crustacea aquatic toxicity - 0.6300 63.00%
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 94.76% 98.95%
CHEMBL1907 P15144 Aminopeptidase N 93.78% 93.31%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.24% 92.86%
CHEMBL2885 P07451 Carbonic anhydrase III 88.35% 87.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.07% 97.25%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.61% 97.29%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.39% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.68% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 85.50% 97.79%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 85.06% 91.81%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 82.36% 85.94%
CHEMBL268 P43235 Cathepsin K 80.40% 96.85%
CHEMBL221 P23219 Cyclooxygenase-1 80.30% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.03% 99.17%

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.
Glycyrrhiza

Cross-Links

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PubChem 12263096
NPASS NPC7913
LOTUS LTS0068328
wikiData Q105148672