Cyclohexane

Details

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Internal ID 2b149a87-da6b-412d-9f0b-c7c010ea756c
Taxonomy Hydrocarbons > Saturated hydrocarbons > Cycloalkanes
IUPAC Name cyclohexane
SMILES (Canonical) C1CCCCC1
SMILES (Isomeric) C1CCCCC1
InChI InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2
InChI Key XDTMQSROBMDMFD-UHFFFAOYSA-N
Popularity 35,015 references in papers

Physical and Chemical Properties

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Molecular Formula C6H12
Molecular Weight 84.16 g/mol
Exact Mass 84.093900383 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 2.34
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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110-82-7
Hexamethylene
Hexahydrobenzene
Hexanaphthene
Cyclohexan
Cykloheksan
Benzene, hexahydro-
Cicloesano
Cyclohexaan
Benzenehexahydride
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Cyclohexane

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9882 98.82%
Caco-2 + 0.8007 80.07%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability + 0.8286 82.86%
Subcellular localzation Lysosomes 0.4443 44.43%
OATP2B1 inhibitior - 0.8649 86.49%
OATP1B1 inhibitior + 0.9859 98.59%
OATP1B3 inhibitior + 0.9609 96.09%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.9707 97.07%
P-glycoprotein inhibitior - 0.9881 98.81%
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 - 0.9816 98.16%
CYP2C9 inhibition - 0.9374 93.74%
CYP2C19 inhibition - 0.9589 95.89%
CYP2D6 inhibition - 0.9708 97.08%
CYP1A2 inhibition - 0.8492 84.92%
CYP2C8 inhibition - 0.9974 99.74%
CYP inhibitory promiscuity - 0.8009 80.09%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6300 63.00%
Carcinogenicity (trinary) Warning 0.4959 49.59%
Eye corrosion + 1.0000 100.00%
Eye irritation + 0.9956 99.56%
Skin irritation + 0.9229 92.29%
Skin corrosion - 0.6670 66.70%
Ames mutagenesis - 0.9800 98.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6886 68.86%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.8750 87.50%
skin sensitisation + 0.6964 69.64%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity - 0.9222 92.22%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity + 0.5386 53.86%
Acute Oral Toxicity (c) III 0.4960 49.60%
Estrogen receptor binding - 0.9381 93.81%
Androgen receptor binding - 0.9223 92.23%
Thyroid receptor binding - 0.8878 88.78%
Glucocorticoid receptor binding - 0.9056 90.56%
Aromatase binding - 0.8499 84.99%
PPAR gamma - 0.9388 93.88%
Honey bee toxicity - 0.8911 89.11%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7700 77.00%
Fish aquatic toxicity + 0.8639 86.39%

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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Cross-Links

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PubChem 8078
NPASS NPC236495
LOTUS LTS0251511
wikiData Q211433