3-Methylnonane

Details

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Internal ID 4d242987-a006-47ff-a267-4aefb2eb9c99
Taxonomy Hydrocarbons > Saturated hydrocarbons > Alkanes > Branched alkanes
IUPAC Name 3-methylnonane
SMILES (Canonical) CCCCCCC(C)CC
SMILES (Isomeric) CCCCCCC(C)CC
InChI InChI=1S/C10H22/c1-4-6-7-8-9-10(3)5-2/h10H,4-9H2,1-3H3
InChI Key PLZDDPSCZHRBOY-UHFFFAOYSA-N
Popularity 57 references in papers

Physical and Chemical Properties

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Molecular Formula C10H22
Molecular Weight 142.28 g/mol
Exact Mass 142.172150702 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 4.00
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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5911-04-6
Nonane, 3-methyl-
3-methyl nonane
3-mrthylnonane
3-methyl-nonane
3-Methylnonane, (DL)-
DTXSID70863649
EINECS 227-631-6
LMFA11000617
MFCD00027308
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 3-Methylnonane

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 + 0.9577 95.77%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.5432 54.32%
OATP2B1 inhibitior - 0.8412 84.12%
OATP1B1 inhibitior + 0.9467 94.67%
OATP1B3 inhibitior + 0.9471 94.71%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.9246 92.46%
P-glycoprotein inhibitior - 0.9782 97.82%
P-glycoprotein substrate - 0.8559 85.59%
CYP3A4 substrate - 0.7008 70.08%
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 - 0.9752 97.52%
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 + 0.9869 98.69%
Skin irritation + 0.8624 86.24%
Skin corrosion - 0.9704 97.04%
Ames mutagenesis - 0.9700 97.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5411 54.11%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.7810 78.10%
skin sensitisation + 0.9268 92.68%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity - 0.9086 90.86%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.6034 60.34%
Acute Oral Toxicity (c) III 0.5369 53.69%
Estrogen receptor binding - 0.8678 86.78%
Androgen receptor binding - 0.7914 79.14%
Thyroid receptor binding - 0.7023 70.23%
Glucocorticoid receptor binding - 0.9161 91.61%
Aromatase binding - 0.8717 87.17%
PPAR gamma - 0.8909 89.09%
Honey bee toxicity - 0.9895 98.95%
Biodegradation + 0.7250 72.50%
Crustacea aquatic toxicity + 0.7234 72.34%
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
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.94% 92.86%
CHEMBL2581 P07339 Cathepsin D 94.44% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.93% 97.29%
CHEMBL230 P35354 Cyclooxygenase-2 92.61% 89.63%
CHEMBL2885 P07451 Carbonic anhydrase III 92.49% 87.45%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 91.10% 85.94%
CHEMBL1907 P15144 Aminopeptidase N 90.58% 93.31%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.35% 92.08%
CHEMBL2996 Q05655 Protein kinase C delta 89.68% 97.79%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 89.27% 90.24%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 88.75% 91.81%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.16% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.04% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.52% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.17% 99.17%
CHEMBL299 P17252 Protein kinase C alpha 82.88% 98.03%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.21% 100.00%

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.
Angelica acutiloba
Angelica gigas
Angelica pubescens
Angelica sinensis
Dalbergia odorifera
Hypericum perforatum
Lycium barbarum
Lycium chinense
Medicago sativa

Cross-Links

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PubChem 22202
NPASS NPC16087
LOTUS LTS0081583
wikiData Q2815998