(Cyclobut-2-en-1-yl)methanol

Details

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Internal ID 7b183af6-4bfc-4070-accd-5d6f6d8025a7
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols
IUPAC Name cyclobut-2-en-1-ylmethanol
SMILES (Canonical) C1C=CC1CO
SMILES (Isomeric) C1C=CC1CO
InChI InChI=1S/C5H8O/c6-4-5-2-1-3-5/h1-2,5-6H,3-4H2
InChI Key DIKTXMYNZIOFEM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C5H8O
Molecular Weight 84.12 g/mol
Exact Mass 84.057514874 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 0.50
Atomic LogP (AlogP) 0.55
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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15963-49-2
2-Cyclobutene-1-methanol
DTXSID00550393
EN300-338479

2D Structure

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2D Structure of (Cyclobut-2-en-1-yl)methanol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9912 99.12%
Caco-2 - 0.5618 56.18%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.7857 78.57%
Subcellular localzation Lysosomes 0.4475 44.75%
OATP2B1 inhibitior - 0.8630 86.30%
OATP1B1 inhibitior + 0.9464 94.64%
OATP1B3 inhibitior + 0.9487 94.87%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.9115 91.15%
P-glycoprotein inhibitior - 0.9848 98.48%
P-glycoprotein substrate - 0.9667 96.67%
CYP3A4 substrate - 0.7830 78.30%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7284 72.84%
CYP3A4 inhibition - 0.9620 96.20%
CYP2C9 inhibition - 0.8854 88.54%
CYP2C19 inhibition - 0.8455 84.55%
CYP2D6 inhibition - 0.9506 95.06%
CYP1A2 inhibition - 0.7273 72.73%
CYP2C8 inhibition - 0.9877 98.77%
CYP inhibitory promiscuity - 0.9102 91.02%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.5528 55.28%
Carcinogenicity (trinary) Non-required 0.6498 64.98%
Eye corrosion + 0.9297 92.97%
Eye irritation + 0.9642 96.42%
Skin irritation + 0.7338 73.38%
Skin corrosion - 0.5252 52.52%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7790 77.90%
Micronuclear - 0.8500 85.00%
Hepatotoxicity + 0.5478 54.78%
skin sensitisation + 0.6239 62.39%
Respiratory toxicity - 0.8000 80.00%
Reproductive toxicity - 0.7556 75.56%
Mitochondrial toxicity - 0.9125 91.25%
Nephrotoxicity + 0.5728 57.28%
Acute Oral Toxicity (c) III 0.6390 63.90%
Estrogen receptor binding - 0.9336 93.36%
Androgen receptor binding - 0.8870 88.70%
Thyroid receptor binding - 0.9163 91.63%
Glucocorticoid receptor binding - 0.8414 84.14%
Aromatase binding - 0.8736 87.36%
PPAR gamma - 0.8924 89.24%
Honey bee toxicity - 0.9518 95.18%
Biodegradation + 0.5750 57.50%
Crustacea aquatic toxicity - 0.6815 68.15%
Fish aquatic toxicity - 0.4816 48.16%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.49% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.31% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.13% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.21% 91.11%

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.
Chaenomeles sinensis

Cross-Links

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PubChem 13815416
NPASS NPC242674