5-methyl-10H-indolo[3,2-b]quinolin-5-ium

Details

• Internal ID: ef4edb66-d791-4a0a-ac54-c502ec0bffc9
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Indoloquinolines
• IUPAC Name: 5-methyl-10H-indolo[3,2-b]quinolin-5-ium
• InChI: InChI=1S/C16H12N2/c1-18-15-9-5-2-6-11(15)10-14-16(18)12-7-3-4-8-13(12)17-14/h2-10H,1H3/p+1
• InChI Key: KURWKDDWCJELSV-UHFFFAOYSA-O
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₃N₂+
• Molecular Weight: 233.29 g/mol
• Exact Mass: 233.107873423 g/mol
• Topological Polar Surface Area (TPSA): 19.70 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.30
• H-Bond Acceptor: 0
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• SCHEMBL8483769
• DR1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9388	93.88%
Caco-2	+	0.8492	84.92%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7655	76.55%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.9121	91.21%
OATP1B3 inhibitior	+	0.9524	95.24%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.5431	54.31%
BSEP inhibitior	+	0.7149	71.49%
P-glycoprotein inhibitior	-	0.8734	87.34%
P-glycoprotein substrate	-	0.8671	86.71%
CYP3A4 substrate	-	0.5228	52.28%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8194	81.94%
CYP3A4 inhibition	+	0.6410	64.10%
CYP2C9 inhibition	-	0.9448	94.48%
CYP2C19 inhibition	-	0.8817	88.17%
CYP2D6 inhibition	+	0.8231	82.31%
CYP1A2 inhibition	+	0.6896	68.96%
CYP2C8 inhibition	+	0.5369	53.69%
CYP inhibitory promiscuity	+	0.7361	73.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5216	52.16%
Eye corrosion	-	0.9660	96.60%
Eye irritation	+	0.7379	73.79%
Skin irritation	+	0.5292	52.92%
Skin corrosion	-	0.8998	89.98%
Ames mutagenesis	+	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4495	44.95%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8928	89.28%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.6776	67.76%
Acute Oral Toxicity (c)	III	0.7410	74.10%
Estrogen receptor binding	+	0.9361	93.61%
Androgen receptor binding	+	0.7446	74.46%
Thyroid receptor binding	+	0.7779	77.79%
Glucocorticoid receptor binding	+	0.9428	94.28%
Aromatase binding	+	0.8914	89.14%
PPAR gamma	+	0.6878	68.78%
Honey bee toxicity	-	0.9260	92.60%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.8800	88.00%
Fish aquatic toxicity	-	0.5843	58.43%

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	92.30%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.87%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.54%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.28%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	82.11%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.93%	94.00%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	81.80%	81.14%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	81.63%	92.08%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.56%	91.71%
CHEMBL240	Q12809	HERG	80.90%	89.76%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.48%	96.09%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.39%	94.23%

Plants that contains it

• Wisteria brachybotrys

Cross-Links

• PubChem: 446654
• NPASS: NPC296162