1,3-Cyclohexadiene-1-methanol

Details

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Internal ID a2f7b029-646f-4523-a44c-b75695a9dea2
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols
IUPAC Name cyclohexa-1,3-dien-1-ylmethanol
SMILES (Canonical) C1CC(=CC=C1)CO
SMILES (Isomeric) C1CC(=CC=C1)CO
InChI InChI=1S/C7H10O/c8-6-7-4-2-1-3-5-7/h1-2,4,8H,3,5-6H2
InChI Key QJPBSJBZCXNNFS-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C7H10O
Molecular Weight 110.15 g/mol
Exact Mass 110.073164938 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 0.80
Atomic LogP (AlogP) 1.26
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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cyclohexadienemethanol
(1,3-Cyclohexadienyl)methanol
SCHEMBL6012887
QJPBSJBZCXNNFS-UHFFFAOYSA-N

2D Structure

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2D Structure of 1,3-Cyclohexadiene-1-methanol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9805 98.05%
Caco-2 + 0.8957 89.57%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.4207 42.07%
OATP2B1 inhibitior - 0.8640 86.40%
OATP1B1 inhibitior + 0.9586 95.86%
OATP1B3 inhibitior + 0.9510 95.10%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.9401 94.01%
P-glycoprotein inhibitior - 0.9908 99.08%
P-glycoprotein substrate - 0.9667 96.67%
CYP3A4 substrate - 0.7361 73.61%
CYP2C9 substrate - 0.8100 81.00%
CYP2D6 substrate - 0.7277 72.77%
CYP3A4 inhibition - 0.8471 84.71%
CYP2C9 inhibition - 0.8089 80.89%
CYP2C19 inhibition - 0.8470 84.70%
CYP2D6 inhibition - 0.9090 90.90%
CYP1A2 inhibition - 0.7477 74.77%
CYP2C8 inhibition - 0.9659 96.59%
CYP inhibitory promiscuity - 0.6214 62.14%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7828 78.28%
Carcinogenicity (trinary) Non-required 0.5918 59.18%
Eye corrosion + 0.7948 79.48%
Eye irritation + 0.9785 97.85%
Skin irritation + 0.5693 56.93%
Skin corrosion - 0.8323 83.23%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7147 71.47%
Micronuclear - 0.9700 97.00%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation + 0.7856 78.56%
Respiratory toxicity - 0.6333 63.33%
Reproductive toxicity - 0.7778 77.78%
Mitochondrial toxicity - 0.9125 91.25%
Nephrotoxicity - 0.6328 63.28%
Acute Oral Toxicity (c) III 0.8479 84.79%
Estrogen receptor binding - 0.9383 93.83%
Androgen receptor binding - 0.8684 86.84%
Thyroid receptor binding - 0.9105 91.05%
Glucocorticoid receptor binding - 0.8242 82.42%
Aromatase binding - 0.8791 87.91%
PPAR gamma - 0.8015 80.15%
Honey bee toxicity - 0.9557 95.57%
Biodegradation + 0.6250 62.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.7238 72.38%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.49% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.43% 96.09%
CHEMBL4208 P20618 Proteasome component C5 84.71% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.16% 95.56%

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.
Tetradium ruticarpum

Cross-Links

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PubChem 11251975
NPASS NPC37029