Agrocybenine

Details

• Internal ID: 9e236b82-ef5c-40a8-ba8b-95cafc30fca7
• Taxonomy: Organoheterocyclic compounds > Pyrrolopyridines
• IUPAC Name: 2,2,5,5,7-pentamethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-one
• SMILES (Canonical): CC1=C2C(=NC(C1=O)(C)C)CC(N2)(C)C
• SMILES (Isomeric): CC1=C2C(=NC(C1=O)(C)C)CC(N2)(C)C
• InChI: InChI=1S/C12H18N2O/c1-7-9-8(6-11(2,3)14-9)13-12(4,5)10(7)15/h14H,6H2,1-5H3
• InChI Key: OTBGQBSPIWKINO-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈N₂O
• Molecular Weight: 206.28 g/mol
• Exact Mass: 206.141913202 g/mol
• Topological Polar Surface Area (TPSA): 41.50 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.83
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 178764-92-6
• 2,2,5,5,7-pentamethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-one
• CHEMBL4166595
• CHEBI:172449
• DTXSID001152171
• AKOS040761326
• FS-9414
• 2,2,5,5,7-pentamethyl-1H,2H,3H,5H,6H-pyrrolo[3,2-b]pyridin-6-one
• 1,2,3,5-Tetrahydro-2,2,5,5,7-pentamethyl-6H-pyrrolo[2,3-b]pyridin-6-one, 9CI
• 1,2,3,5-Tetrahydro-2,2,5,5,7-pentamethyl-6H-pyrrolo[3,2-b]pyridin-6-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.6843	68.43%
Blood Brain Barrier	+	0.8379	83.79%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.4680	46.80%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9394	93.94%
OATP1B3 inhibitior	+	0.9425	94.25%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8552	85.52%
P-glycoprotein inhibitior	-	0.9421	94.21%
P-glycoprotein substrate	-	0.9157	91.57%
CYP3A4 substrate	-	0.5607	56.07%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8043	80.43%
CYP3A4 inhibition	-	0.9355	93.55%
CYP2C9 inhibition	-	0.7000	70.00%
CYP2C19 inhibition	-	0.6492	64.92%
CYP2D6 inhibition	-	0.8488	84.88%
CYP1A2 inhibition	-	0.5873	58.73%
CYP2C8 inhibition	-	0.9650	96.50%
CYP inhibitory promiscuity	+	0.6711	67.11%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5804	58.04%
Eye corrosion	-	0.9749	97.49%
Eye irritation	+	0.5992	59.92%
Skin irritation	-	0.7235	72.35%
Skin corrosion	-	0.8641	86.41%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5944	59.44%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	-	0.7406	74.06%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.6859	68.59%
Acute Oral Toxicity (c)	III	0.5719	57.19%
Estrogen receptor binding	-	0.8121	81.21%
Androgen receptor binding	-	0.6933	69.33%
Thyroid receptor binding	-	0.5396	53.96%
Glucocorticoid receptor binding	-	0.8272	82.72%
Aromatase binding	-	0.7674	76.74%
PPAR gamma	-	0.8887	88.87%
Honey bee toxicity	-	0.9238	92.38%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	-	0.5000	50.00%

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	91.40%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.22%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	89.96%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.53%	96.09%
CHEMBL3310	Q96DB2	Histone deacetylase 11	83.65%	88.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.57%	94.00%
CHEMBL255	P29275	Adenosine A2b receptor	80.30%	98.59%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23278458
• LOTUS: LTS0111525
• wikiData: Q72436877