Cyclohexadecane

Details

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Internal ID 27896852-24d8-4ff0-9a8f-b6529c9d4b2b
Taxonomy Hydrocarbons > Saturated hydrocarbons > Cycloalkanes
IUPAC Name cyclohexadecane
SMILES (Canonical) C1CCCCCCCCCCCCCCC1
SMILES (Isomeric) C1CCCCCCCCCCCCCCC1
InChI InChI=1S/C16H32/c1-2-4-6-8-10-12-14-16-15-13-11-9-7-5-3-1/h1-16H2
InChI Key JJWIOXUMXIOXQN-UHFFFAOYSA-N
Popularity 37 references in papers

Physical and Chemical Properties

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Molecular Formula C16H32
Molecular Weight 224.42 g/mol
Exact Mass 224.250401021 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 8.90
Atomic LogP (AlogP) 6.24
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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295-65-8
EINECS 206-041-2
DTXSID40183700
JJWIOXUMXIOXQN-UHFFFAOYSA-N
Q17992508
InChI=1/C16H32/c1-2-4-6-8-10-12-14-16-15-13-11-9-7-5-3-1/h1-16H

2D Structure

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2D Structure of Cyclohexadecane

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9855 98.55%
Caco-2 + 0.7879 78.79%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability + 0.8286 82.86%
Subcellular localzation Lysosomes 0.4916 49.16%
OATP2B1 inhibitior - 0.8606 86.06%
OATP1B1 inhibitior + 0.9859 98.59%
OATP1B3 inhibitior + 0.9628 96.28%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.8478 84.78%
P-glycoprotein inhibitior - 0.9702 97.02%
P-glycoprotein substrate - 0.9977 99.77%
CYP3A4 substrate - 0.8678 86.78%
CYP2C9 substrate - 0.7696 76.96%
CYP2D6 substrate - 0.7147 71.47%
CYP3A4 inhibition - 0.9892 98.92%
CYP2C9 inhibition - 0.9330 93.30%
CYP2C19 inhibition - 0.9599 95.99%
CYP2D6 inhibition - 0.9724 97.24%
CYP1A2 inhibition - 0.8594 85.94%
CYP2C8 inhibition - 0.9974 99.74%
CYP inhibitory promiscuity - 0.8592 85.92%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5600 56.00%
Carcinogenicity (trinary) Warning 0.4829 48.29%
Eye corrosion + 1.0000 100.00%
Eye irritation + 1.0000 100.00%
Skin irritation + 0.9136 91.36%
Skin corrosion - 0.7647 76.47%
Ames mutagenesis - 0.9800 98.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5618 56.18%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.8750 87.50%
skin sensitisation + 0.6221 62.21%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity - 0.9627 96.27%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity + 0.5386 53.86%
Acute Oral Toxicity (c) IV 0.5022 50.22%
Estrogen receptor binding - 0.9356 93.56%
Androgen receptor binding - 0.9149 91.49%
Thyroid receptor binding - 0.8421 84.21%
Glucocorticoid receptor binding - 0.9307 93.07%
Aromatase binding - 0.8780 87.80%
PPAR gamma - 0.8838 88.38%
Honey bee toxicity - 0.8911 89.11%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity - 0.7700 77.00%
Fish aquatic toxicity + 0.7700 77.00%

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
No predicted targets yet!

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.
Melochia corchorifolia
Panax ginseng
Prunus persica

Cross-Links

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PubChem 67526
NPASS NPC196167
LOTUS LTS0197527
wikiData Q105361622