3-methyl-9H-carbazol-2-ol

Details

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Internal ID bb224111-92f5-40a9-b889-eaa93385b7e1
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
IUPAC Name 3-methyl-9H-carbazol-2-ol
SMILES (Canonical) CC1=CC2=C(C=C1O)NC3=CC=CC=C32
SMILES (Isomeric) CC1=CC2=C(C=C1O)NC3=CC=CC=C32
InChI InChI=1S/C13H11NO/c1-8-6-10-9-4-2-3-5-11(9)14-12(10)7-13(8)15/h2-7,14-15H,1H3
InChI Key ZLOJFAGTWDOURE-UHFFFAOYSA-N
Popularity 21 references in papers

Physical and Chemical Properties

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Molecular Formula C13H11NO
Molecular Weight 197.23 g/mol
Exact Mass 197.084063974 g/mol
Topological Polar Surface Area (TPSA) 36.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 3.34
H-Bond Acceptor 1
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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24224-30-4
2-Hydroxy-3-methyl-9H-carbazole
2-Hydroxy-3-methylcarbazole
CHEMBL1927325
SCHEMBL10241710
9H-Carbazol-2-ol, 3-methyl-
DTXSID50392684
CHEBI:173544
3-Methyl-9H-carbazol-2-ol, 9CI
AKOS006282037

2D Structure

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2D Structure of 3-methyl-9H-carbazol-2-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.5705 57.05%
Blood Brain Barrier + 0.6879 68.79%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.5950 59.50%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8432 84.32%
OATP1B3 inhibitior + 0.9399 93.99%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.6326 63.26%
P-glycoprotein inhibitior - 0.9562 95.62%
P-glycoprotein substrate - 0.9486 94.86%
CYP3A4 substrate - 0.5566 55.66%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7633 76.33%
CYP3A4 inhibition - 0.5848 58.48%
CYP2C9 inhibition + 0.8782 87.82%
CYP2C19 inhibition + 0.8525 85.25%
CYP2D6 inhibition + 0.6829 68.29%
CYP1A2 inhibition + 0.9225 92.25%
CYP2C8 inhibition - 0.6110 61.10%
CYP inhibitory promiscuity + 0.8917 89.17%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.4779 47.79%
Eye corrosion - 0.9930 99.30%
Eye irritation + 0.9244 92.44%
Skin irritation - 0.7825 78.25%
Skin corrosion - 0.9181 91.81%
Ames mutagenesis + 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6306 63.06%
Micronuclear + 0.7659 76.59%
Hepatotoxicity + 0.7250 72.50%
skin sensitisation - 0.7157 71.57%
Respiratory toxicity - 0.7778 77.78%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity - 0.6875 68.75%
Nephrotoxicity - 0.7430 74.30%
Acute Oral Toxicity (c) III 0.5978 59.78%
Estrogen receptor binding + 0.9021 90.21%
Androgen receptor binding + 0.7206 72.06%
Thyroid receptor binding + 0.6311 63.11%
Glucocorticoid receptor binding + 0.9061 90.61%
Aromatase binding + 0.8157 81.57%
PPAR gamma + 0.7419 74.19%
Honey bee toxicity - 0.9723 97.23%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity + 0.6635 66.35%

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 97.99% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.42% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 92.97% 91.49%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.92% 93.99%
CHEMBL2581 P07339 Cathepsin D 88.89% 98.95%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 88.07% 91.79%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.82% 91.71%
CHEMBL3401 O75469 Pregnane X receptor 86.61% 94.73%
CHEMBL1913 P09619 Platelet-derived growth factor receptor beta 86.21% 95.70%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.84% 94.62%
CHEMBL2535 P11166 Glucose transporter 85.38% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.01% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 83.41% 94.75%
CHEMBL2002 P12268 Inosine-5'-monophosphate dehydrogenase 2 81.48% 98.21%
CHEMBL1936 P10721 Stem cell growth factor receptor 80.94% 84.17%
CHEMBL4208 P20618 Proteasome component C5 80.24% 90.00%

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.
Clausena anisata
Clausena excavata
Glycosmis parviflora

Cross-Links

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PubChem 3459141
NPASS NPC212535
ChEMBL CHEMBL1927325
LOTUS LTS0200915
wikiData Q72489081