1-Hydroxy-2,5,8-trimethylfluoren-9-one

Details

• Internal ID: 88e40b82-c8da-4173-8b8d-88eefa295b44
• Taxonomy: Benzenoids > Fluorenes
• IUPAC Name: 1-hydroxy-2,5,8-trimethylfluoren-9-one
• InChI: InChI=1S/C16H14O2/c1-8-4-5-9(2)13-12(8)11-7-6-10(3)15(17)14(11)16(13)18/h4-7,17H,1-3H3
• InChI Key: IFMRRMRRZYEPDS-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₂
• Molecular Weight: 238.28 g/mol
• Exact Mass: 238.099379685 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 3.53
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8726	87.26%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7872	78.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9454	94.54%
OATP1B3 inhibitior	+	0.9587	95.87%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5666	56.66%
P-glycoprotein inhibitior	-	0.8946	89.46%
P-glycoprotein substrate	-	0.9380	93.80%
CYP3A4 substrate	-	0.6523	65.23%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8285	82.85%
CYP3A4 inhibition	-	0.9062	90.62%
CYP2C9 inhibition	-	0.8178	81.78%
CYP2C19 inhibition	-	0.5859	58.59%
CYP2D6 inhibition	-	0.9526	95.26%
CYP1A2 inhibition	+	0.9868	98.68%
CYP2C8 inhibition	-	0.9071	90.71%
CYP inhibitory promiscuity	-	0.5719	57.19%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8113	81.13%
Carcinogenicity (trinary)	Non-required	0.4855	48.55%
Eye corrosion	-	0.9840	98.40%
Eye irritation	+	0.9104	91.04%
Skin irritation	+	0.5328	53.28%
Skin corrosion	-	0.9826	98.26%
Ames mutagenesis	+	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6285	62.85%
Micronuclear	+	0.5077	50.77%
Hepatotoxicity	+	0.6680	66.80%
skin sensitisation	+	0.5310	53.10%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.5298	52.98%
Acute Oral Toxicity (c)	III	0.8293	82.93%
Estrogen receptor binding	+	0.7931	79.31%
Androgen receptor binding	+	0.5563	55.63%
Thyroid receptor binding	+	0.6347	63.47%
Glucocorticoid receptor binding	+	0.7921	79.21%
Aromatase binding	+	0.5183	51.83%
PPAR gamma	+	0.7099	70.99%
Honey bee toxicity	-	0.9776	97.76%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9768	97.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.85%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.50%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.20%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	88.34%	94.73%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.16%	90.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.97%	89.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	83.39%	96.67%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.35%	96.00%
CHEMBL1951	P21397	Monoamine oxidase A	81.25%	91.49%

Plants that contains it

• Tripterygium wilfordii

Cross-Links

• PubChem: 101663381
• LOTUS: LTS0015897
• wikiData: Q105112246