2-Methylpyrido[3,4-b]indol-8-ol

Details

• Internal ID: ba1e3337-45e7-4093-94d2-be65171cdee2
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
• IUPAC Name: 2-methylpyrido[3,4-b]indol-8-ol
• InChI: InChI=1S/C12H10N2O/c1-14-6-5-8-9-3-2-4-11(15)12(9)13-10(8)7-14/h2-7,15H,1H3
• InChI Key: KBJOWLXMHIWJCM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₀N₂O
• Molecular Weight: 198.22 g/mol
• Exact Mass: 198.079312947 g/mol
• Topological Polar Surface Area (TPSA): 38.10 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.38
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• KBJOWLXMHIWJCM-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9888	98.88%
Caco-2	+	0.7203	72.03%
Blood Brain Barrier	+	0.8317	83.17%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8101	81.01%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9481	94.81%
OATP1B3 inhibitior	+	0.9549	95.49%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.5781	57.81%
P-glycoprotein inhibitior	-	0.9614	96.14%
P-glycoprotein substrate	-	0.8464	84.64%
CYP3A4 substrate	-	0.5281	52.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8235	82.35%
CYP3A4 inhibition	-	0.6253	62.53%
CYP2C9 inhibition	-	0.9081	90.81%
CYP2C19 inhibition	-	0.7714	77.14%
CYP2D6 inhibition	-	0.5504	55.04%
CYP1A2 inhibition	+	0.8604	86.04%
CYP2C8 inhibition	-	0.8078	80.78%
CYP inhibitory promiscuity	+	0.5694	56.94%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5364	53.64%
Eye corrosion	-	0.9753	97.53%
Eye irritation	+	0.6214	62.14%
Skin irritation	-	0.6840	68.40%
Skin corrosion	-	0.8996	89.96%
Ames mutagenesis	+	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7389	73.89%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.6952	69.52%
skin sensitisation	-	0.8859	88.59%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.4569	45.69%
Acute Oral Toxicity (c)	III	0.6190	61.90%
Estrogen receptor binding	+	0.9662	96.62%
Androgen receptor binding	+	0.6956	69.56%
Thyroid receptor binding	+	0.7242	72.42%
Glucocorticoid receptor binding	+	0.9118	91.18%
Aromatase binding	+	0.7381	73.81%
PPAR gamma	+	0.7442	74.42%
Honey bee toxicity	-	0.9710	97.10%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	-	0.9299	92.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	96.83%	91.49%
CHEMBL2581	P07339	Cathepsin D	95.64%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.64%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	89.88%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.79%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.76%	95.56%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	88.48%	93.65%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.45%	99.15%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.12%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.02%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	85.27%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.94%	94.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.76%	93.99%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.45%	96.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 22185283
• LOTUS: LTS0062843
• wikiData: Q105138290