Perfamine

Details

• Internal ID: ef9ba19e-8215-4fdc-bd3e-d8ab7eda20f4
• Taxonomy: Organoheterocyclic compounds > Furopyridines
• IUPAC Name: 4,8-dimethoxy-8-(3-methylbut-2-enyl)furo[2,3-b]quinolin-7-one
• InChI: InChI=1S/C18H19NO4/c1-11(2)7-9-18(22-4)14(20)6-5-12-15(21-3)13-8-10-23-17(13)19-16(12)18/h5-8,10H,9H2,1-4H3
• InChI Key: AOCCRKXUBBAOQI-UHFFFAOYSA-N
• Popularity: 12 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₉NO₄
• Molecular Weight: 313.30 g/mol
• Exact Mass: 313.13140809 g/mol
• Topological Polar Surface Area (TPSA): 61.60 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.63
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 59557-95-8
• TimTec1_007135
• MLS000688228
• CHEMBL1543862
• HMS1554E07
• HMS2718C07
• AKOS000635081
• NCGC00160240-01
• SMR000283875
• AB00595218-04
• SR-01000315995
• SR-01000315995-1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	+	0.8778	87.78%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6184	61.84%
OATP2B1 inhibitior	-	0.8567	85.67%
OATP1B1 inhibitior	+	0.9094	90.94%
OATP1B3 inhibitior	+	0.9444	94.44%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8395	83.95%
P-glycoprotein inhibitior	-	0.5672	56.72%
P-glycoprotein substrate	-	0.7617	76.17%
CYP3A4 substrate	+	0.5697	56.97%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.8114	81.14%
CYP3A4 inhibition	+	0.5122	51.22%
CYP2C9 inhibition	-	0.7145	71.45%
CYP2C19 inhibition	-	0.6393	63.93%
CYP2D6 inhibition	-	0.8844	88.44%
CYP1A2 inhibition	+	0.7743	77.43%
CYP2C8 inhibition	-	0.6112	61.12%
CYP inhibitory promiscuity	+	0.8340	83.40%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5048	50.48%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.7309	73.09%
Skin irritation	-	0.8036	80.36%
Skin corrosion	-	0.9405	94.05%
Ames mutagenesis	+	0.5592	55.92%
Human Ether-a-go-go-Related Gene inhibition	+	0.7894	78.94%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.6802	68.02%
skin sensitisation	-	0.7956	79.56%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.6114	61.14%
Acute Oral Toxicity (c)	III	0.5307	53.07%
Estrogen receptor binding	+	0.7794	77.94%
Androgen receptor binding	+	0.6484	64.84%
Thyroid receptor binding	+	0.7631	76.31%
Glucocorticoid receptor binding	+	0.7501	75.01%
Aromatase binding	+	0.8325	83.25%
PPAR gamma	+	0.7707	77.07%
Honey bee toxicity	-	0.8858	88.58%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.8367	83.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.99%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.45%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.72%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.43%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	91.02%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	90.28%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.10%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.18%	95.56%
CHEMBL2581	P07339	Cathepsin D	84.35%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.77%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.23%	96.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.35%	96.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.22%	96.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.84%	85.30%

Plants that contains it

• Haplophyllum acutifolium

Cross-Links

• PubChem: 3110227
• LOTUS: LTS0203394
• wikiData: Q104396136