O-Methylmukonal

Details

• Internal ID: 86fe07bc-76a1-416f-a6df-3fdb93f8ce34
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
• IUPAC Name: (2-methoxy-9H-carbazol-3-yl)methanol
• SMILES (Canonical): COC1=CC2=C(C=C1CO)C3=CC=CC=C3N2
• SMILES (Isomeric): COC1=CC2=C(C=C1CO)C3=CC=CC=C3N2
• InChI: InChI=1S/C14H13NO2/c1-17-14-7-13-11(6-9(14)8-16)10-4-2-3-5-12(10)15-13/h2-7,15-16H,8H2,1H3
• InChI Key: JCRCQHXGWZAFIE-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₃NO₂
• Molecular Weight: 227.26 g/mol
• Exact Mass: 227.094628657 g/mol
• Topological Polar Surface Area (TPSA): 45.20 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.82
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• (2-methoxy-9H-carbazol-3-yl)methanol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7091	70.91%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7162	71.62%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8086	80.86%
OATP1B3 inhibitior	+	0.9482	94.82%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.5326	53.26%
P-glycoprotein inhibitior	-	0.9500	95.00%
P-glycoprotein substrate	-	0.7072	70.72%
CYP3A4 substrate	-	0.5072	50.72%
CYP2C9 substrate	-	0.7859	78.59%
CYP2D6 substrate	+	0.3887	38.87%
CYP3A4 inhibition	+	0.5203	52.03%
CYP2C9 inhibition	-	0.5128	51.28%
CYP2C19 inhibition	+	0.7691	76.91%
CYP2D6 inhibition	-	0.5248	52.48%
CYP1A2 inhibition	+	0.9455	94.55%
CYP2C8 inhibition	+	0.5633	56.33%
CYP inhibitory promiscuity	+	0.8992	89.92%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9108	91.08%
Carcinogenicity (trinary)	Non-required	0.4934	49.34%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.4821	48.21%
Skin irritation	-	0.8547	85.47%
Skin corrosion	-	0.9382	93.82%
Ames mutagenesis	+	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5133	51.33%
Micronuclear	+	0.7459	74.59%
Hepatotoxicity	-	0.5507	55.07%
skin sensitisation	-	0.8124	81.24%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6696	66.96%
Acute Oral Toxicity (c)	III	0.6394	63.94%
Estrogen receptor binding	+	0.9253	92.53%
Androgen receptor binding	-	0.4888	48.88%
Thyroid receptor binding	+	0.6940	69.40%
Glucocorticoid receptor binding	+	0.8647	86.47%
Aromatase binding	+	0.8711	87.11%
PPAR gamma	+	0.7119	71.19%
Honey bee toxicity	-	0.9352	93.52%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5051	50.51%
Fish aquatic toxicity	-	0.6457	64.57%

Targets

Proven Targets:

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	96.91%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.40%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	95.67%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.43%	95.56%
CHEMBL2535	P11166	Glucose transporter	91.87%	98.75%
CHEMBL2581	P07339	Cathepsin D	91.03%	98.95%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	89.52%	91.71%
CHEMBL2885	P07451	Carbonic anhydrase III	88.97%	87.45%
CHEMBL1255126	O15151	Protein Mdm4	87.14%	90.20%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.73%	92.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.62%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.60%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.44%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.17%	94.45%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	82.74%	85.49%
CHEMBL255	P29275	Adenosine A2b receptor	82.02%	98.59%
CHEMBL4208	P20618	Proteasome component C5	81.81%	90.00%

Plants that contains it

• Murraya koenigii

Cross-Links

• PubChem: 134816366
• LOTUS: LTS0052684
• wikiData: Q105125053