Hydron;1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;chloride

Details

• Internal ID: c2c9b91d-4d59-4a4d-92a7-0925bfa5b8d9
• Taxonomy: Alkaloids and derivatives > Harmala alkaloids
• IUPAC Name: hydron;1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;chloride
• InChI: InChI=1S/C12H10N2O.ClH/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12;/h2-6,13-14H,1H3;1H
• InChI Key: RBOUBJPHXSVUTH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₁ClN₂O
• Molecular Weight: 234.68 g/mol
• Exact Mass: 234.0559907 g/mol
• Topological Polar Surface Area (TPSA): 41.10 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -0.57
• H-Bond Acceptor: 1
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9943	99.43%
Caco-2	-	0.8706	87.06%
Blood Brain Barrier	+	0.6629	66.29%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5551	55.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9183	91.83%
OATP1B3 inhibitior	+	0.9553	95.53%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5474	54.74%
P-glycoprotein inhibitior	-	0.9386	93.86%
P-glycoprotein substrate	-	0.8145	81.45%
CYP3A4 substrate	-	0.5776	57.76%
CYP2C9 substrate	-	0.5951	59.51%
CYP2D6 substrate	-	0.8631	86.31%
CYP3A4 inhibition	-	0.5946	59.46%
CYP2C9 inhibition	-	0.8827	88.27%
CYP2C19 inhibition	-	0.8679	86.79%
CYP2D6 inhibition	+	0.7288	72.88%
CYP1A2 inhibition	+	0.8307	83.07%
CYP2C8 inhibition	-	0.7835	78.35%
CYP inhibitory promiscuity	-	0.6033	60.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7923	79.23%
Carcinogenicity (trinary)	Non-required	0.5132	51.32%
Eye corrosion	-	0.9809	98.09%
Eye irritation	+	0.7175	71.75%
Skin irritation	-	0.8069	80.69%
Skin corrosion	-	0.9391	93.91%
Ames mutagenesis	+	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7143	71.43%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8812	88.12%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.7330	73.30%
Acute Oral Toxicity (c)	III	0.5667	56.67%
Estrogen receptor binding	+	0.8338	83.38%
Androgen receptor binding	+	0.8284	82.84%
Thyroid receptor binding	+	0.5461	54.61%
Glucocorticoid receptor binding	+	0.8752	87.52%
Aromatase binding	+	0.8231	82.31%
PPAR gamma	+	0.6289	62.89%
Honey bee toxicity	-	0.9393	93.93%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.5244	52.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	94.91%	83.82%
CHEMBL2581	P07339	Cathepsin D	94.73%	98.95%
CHEMBL255	P29275	Adenosine A2b receptor	92.55%	98.59%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.49%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.71%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	91.65%	91.49%
CHEMBL1937	Q92769	Histone deacetylase 2	89.79%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.84%	89.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.68%	85.30%
CHEMBL1907	P15144	Aminopeptidase N	85.61%	93.31%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.60%	91.11%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.17%	93.03%
CHEMBL1829	O15379	Histone deacetylase 3	81.25%	95.00%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	80.99%	80.96%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.91%	93.40%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.88%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74764758
• NPASS: NPC104788