Cyfusine

Details

• Internal ID: 19d07893-8602-4294-a047-2925b331719b
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Pyridinones
• IUPAC Name: 1,2,3,3a,4,9b-hexahydropyrrolo[3,4-a]indolizin-6-one
• SMILES (Canonical): C1C2CN3C(=O)C=CC=C3C2CN1
• SMILES (Isomeric): C1C2CN3C(=O)C=CC=C3C2CN1
• InChI: InChI=1S/C10H12N2O/c13-10-3-1-2-9-8-5-11-4-7(8)6-12(9)10/h1-3,7-8,11H,4-6H2
• InChI Key: CXOGMMQKRNROKJ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂N₂O
• Molecular Weight: 176.21 g/mol
• Exact Mass: 176.094963011 g/mol
• Topological Polar Surface Area (TPSA): 32.30 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): 0.16
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• (+/-)-cyfusine
• CHEMBL404660
• SCHEMBL4174629
• CXOGMMQKRNROKJ-UHFFFAOYSA-N
• BDBM50375266
• 1,2,3,3a,8,8a-Hexahydro-2,7a-diaza-cyclopenta[a]inden-7-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9937	99.37%
Caco-2	+	0.8469	84.69%
Blood Brain Barrier	+	0.8856	88.56%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.5886	58.86%
OATP2B1 inhibitior	-	0.8614	86.14%
OATP1B1 inhibitior	+	0.9643	96.43%
OATP1B3 inhibitior	+	0.9481	94.81%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.9626	96.26%
P-glycoprotein inhibitior	-	0.9831	98.31%
P-glycoprotein substrate	-	0.7525	75.25%
CYP3A4 substrate	-	0.5925	59.25%
CYP2C9 substrate	-	0.6124	61.24%
CYP2D6 substrate	-	0.7973	79.73%
CYP3A4 inhibition	-	0.8684	86.84%
CYP2C9 inhibition	-	0.9492	94.92%
CYP2C19 inhibition	-	0.9252	92.52%
CYP2D6 inhibition	-	0.8221	82.21%
CYP1A2 inhibition	-	0.5917	59.17%
CYP2C8 inhibition	-	0.9463	94.63%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7000	70.00%
Eye corrosion	-	0.9764	97.64%
Eye irritation	-	0.8877	88.77%
Skin irritation	-	0.7455	74.55%
Skin corrosion	-	0.9268	92.68%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5760	57.60%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.7500	75.00%
skin sensitisation	-	0.8743	87.43%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.4612	46.12%
Acute Oral Toxicity (c)	III	0.5418	54.18%
Estrogen receptor binding	-	0.8312	83.12%
Androgen receptor binding	-	0.5592	55.92%
Thyroid receptor binding	-	0.6264	62.64%
Glucocorticoid receptor binding	-	0.7453	74.53%
Aromatase binding	-	0.7238	72.38%
PPAR gamma	-	0.6959	69.59%
Honey bee toxicity	-	0.9297	92.97%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	-	0.6672	66.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	95.93%	97.09%
CHEMBL2581	P07339	Cathepsin D	95.77%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.47%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.73%	96.09%
CHEMBL228	P31645	Serotonin transporter	89.27%	95.51%
CHEMBL222	P23975	Norepinephrine transporter	89.18%	96.06%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.01%	99.23%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.62%	93.40%
CHEMBL5805	Q9NR97	Toll-like receptor 8	82.89%	96.25%
CHEMBL1907588	P02708	Acetylcholine receptor; alpha1/beta1/delta/gamma	81.81%	98.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.82%	93.03%

Plants that contains it

• Dendrobium chrysanthum

Cross-Links

• PubChem: 11708150
• NPASS: NPC25513
• ChEMBL: CHEMBL404660