Perfragilin B

Details

• Internal ID: e13280b9-001a-475a-880e-11a3d4e51e36
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinoline quinones
• IUPAC Name: 2-methyl-6,7-bis(methylsulfanyl)isoquinoline-3,5,8-trione
• InChI: InChI=1S/C12H11NO3S2/c1-13-5-7-6(4-8(13)14)9(15)11(17-2)12(18-3)10(7)16/h4-5H,1-3H3
• InChI Key: YCRBNFTXGDZHPI-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₁NO₃S₂
• Molecular Weight: 281.40 g/mol
• Exact Mass: 281.01803556 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.70
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 146764-79-6
• 2-methyl-6,7-bis(methylsulfanyl)isoquinoline-3,5,8-trione
• 3,5,8(2H)-Isoquinolinetrione, 2-methyl-6,7-bis(methylthio)-
• RefChem:171694
• NSC667275
• 2-Methyl-6,7-bis(methylthio)-3,5,8(2H)-isoquinolinetrione
• CHEMBL2002050
• DTXSID50932908
• NSC-667275
• NCI60_023421
• 2-Methyl-6,7-bis(methylsulfanyl)isoquinoline-3,5,8(2H)-trione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9843	98.43%
Caco-2	+	0.8148	81.48%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6077	60.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9441	94.41%
OATP1B3 inhibitior	+	0.9503	95.03%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8269	82.69%
P-glycoprotein inhibitior	-	0.9042	90.42%
P-glycoprotein substrate	-	0.8985	89.85%
CYP3A4 substrate	-	0.6004	60.04%
CYP2C9 substrate	-	0.5940	59.40%
CYP2D6 substrate	-	0.8657	86.57%
CYP3A4 inhibition	+	0.7176	71.76%
CYP2C9 inhibition	+	0.6069	60.69%
CYP2C19 inhibition	+	0.6112	61.12%
CYP2D6 inhibition	-	0.8651	86.51%
CYP1A2 inhibition	+	0.8061	80.61%
CYP2C8 inhibition	-	0.9805	98.05%
CYP inhibitory promiscuity	+	0.7813	78.13%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4425	44.25%
Eye corrosion	-	0.9844	98.44%
Eye irritation	-	0.7214	72.14%
Skin irritation	-	0.7901	79.01%
Skin corrosion	-	0.9385	93.85%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7063	70.63%
Micronuclear	+	0.7459	74.59%
Hepatotoxicity	+	0.7430	74.30%
skin sensitisation	-	0.8620	86.20%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.6804	68.04%
Nephrotoxicity	+	0.7656	76.56%
Acute Oral Toxicity (c)	III	0.6664	66.64%
Estrogen receptor binding	+	0.5676	56.76%
Androgen receptor binding	+	0.7250	72.50%
Thyroid receptor binding	-	0.5586	55.86%
Glucocorticoid receptor binding	-	0.5408	54.08%
Aromatase binding	-	0.5096	50.96%
PPAR gamma	-	0.6505	65.05%
Honey bee toxicity	-	0.8503	85.03%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.8238	82.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.43%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.87%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.88%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.62%	96.09%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	86.83%	96.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.76%	86.33%
CHEMBL230	P35354	Cyclooxygenase-2	82.89%	89.63%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.40%	94.42%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.79%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 381111
• LOTUS: LTS0250427
• wikiData: Q82908679