9-methyl-6H-furo[2,3-c]carbazole

Details

• Internal ID: 864905f0-f5e8-4507-880e-21769c2d95e6
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
• IUPAC Name: 9-methyl-6H-furo[2,3-c]carbazole
• SMILES (Canonical): CC1=CC2=C(C=C1)NC3=C2C4=C(C=C3)OC=C4
• SMILES (Isomeric): CC1=CC2=C(C=C1)NC3=C2C4=C(C=C3)OC=C4
• InChI: InChI=1S/C15H11NO/c1-9-2-3-12-11(8-9)15-10-6-7-17-14(10)5-4-13(15)16-12/h2-8,16H,1H3
• InChI Key: HRTVORNLCGTMQL-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₁NO
• Molecular Weight: 221.25 g/mol
• Exact Mass: 221.084063974 g/mol
• Topological Polar Surface Area (TPSA): 28.90 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.38
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 9-methyl-6H-furo[2,3-c]carbazole
• CHEMBL2260671

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.4926	49.26%
Blood Brain Barrier	+	0.8379	83.79%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Lysosomes	0.4076	40.76%
OATP2B1 inhibitior	-	0.8673	86.73%
OATP1B1 inhibitior	+	0.8875	88.75%
OATP1B3 inhibitior	+	0.9656	96.56%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8096	80.96%
P-glycoprotein inhibitior	-	0.8179	81.79%
P-glycoprotein substrate	-	0.8897	88.97%
CYP3A4 substrate	-	0.5958	59.58%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7152	71.52%
CYP3A4 inhibition	-	0.7422	74.22%
CYP2C9 inhibition	-	0.6148	61.48%
CYP2C19 inhibition	+	0.7985	79.85%
CYP2D6 inhibition	+	0.5999	59.99%
CYP1A2 inhibition	+	0.9414	94.14%
CYP2C8 inhibition	-	0.6321	63.21%
CYP inhibitory promiscuity	+	0.7614	76.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.3896	38.96%
Eye corrosion	-	0.9761	97.61%
Eye irritation	-	0.5376	53.76%
Skin irritation	+	0.6195	61.95%
Skin corrosion	-	0.9605	96.05%
Ames mutagenesis	+	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3961	39.61%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8278	82.78%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	-	0.7183	71.83%
Acute Oral Toxicity (c)	III	0.7772	77.72%
Estrogen receptor binding	+	0.9680	96.80%
Androgen receptor binding	+	0.8874	88.74%
Thyroid receptor binding	+	0.6593	65.93%
Glucocorticoid receptor binding	+	0.9247	92.47%
Aromatase binding	+	0.9278	92.78%
PPAR gamma	+	0.5728	57.28%
Honey bee toxicity	-	0.9396	93.96%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.8000	80.00%
Fish aquatic toxicity	-	0.6889	68.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.51%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	95.31%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.39%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.18%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.80%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	86.63%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.38%	89.00%
CHEMBL2581	P07339	Cathepsin D	86.31%	98.95%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.86%	93.65%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.60%	94.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.71%	89.62%
CHEMBL4581	P52732	Kinesin-like protein 1	82.99%	93.18%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.04%	93.99%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	80.01%	90.71%

Plants that contains it

• Bergera euchrestifolia

Cross-Links

• PubChem: 14635309
• LOTUS: LTS0204619
• wikiData: Q105032836