2-Methyl-8-methylsulfanylphenanthrene-1,7-diol

Details

• Internal ID: 5e9f02e8-e46b-4b38-a14b-0e40419d39c8
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Phenanthrols
• IUPAC Name: 2-methyl-8-methylsulfanylphenanthrene-1,7-diol
• InChI: InChI=1S/C16H14O2S/c1-9-3-4-10-11-7-8-14(17)16(19-2)13(11)6-5-12(10)15(9)18/h3-8,17-18H,1-2H3
• InChI Key: HAKVMAYCRPPRSH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₂S
• Molecular Weight: 270.30 g/mol
• Exact Mass: 270.07145086 g/mol
• Topological Polar Surface Area (TPSA): 65.80 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.43
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.8427	84.27%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6958	69.58%
OATP2B1 inhibitior	-	0.8545	85.45%
OATP1B1 inhibitior	+	0.9486	94.86%
OATP1B3 inhibitior	+	0.9527	95.27%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.4644	46.44%
P-glycoprotein inhibitior	-	0.9000	90.00%
P-glycoprotein substrate	-	0.8933	89.33%
CYP3A4 substrate	-	0.5837	58.37%
CYP2C9 substrate	-	0.7698	76.98%
CYP2D6 substrate	+	0.3738	37.38%
CYP3A4 inhibition	-	0.5852	58.52%
CYP2C9 inhibition	+	0.6908	69.08%
CYP2C19 inhibition	+	0.5737	57.37%
CYP2D6 inhibition	-	0.8611	86.11%
CYP1A2 inhibition	+	0.9176	91.76%
CYP2C8 inhibition	-	0.6686	66.86%
CYP inhibitory promiscuity	+	0.8435	84.35%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7050	70.50%
Carcinogenicity (trinary)	Non-required	0.5394	53.94%
Eye corrosion	-	0.9665	96.65%
Eye irritation	+	0.7664	76.64%
Skin irritation	-	0.5808	58.08%
Skin corrosion	-	0.8640	86.40%
Ames mutagenesis	+	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5360	53.60%
Micronuclear	+	0.5559	55.59%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	+	0.5275	52.75%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.6819	68.19%
Acute Oral Toxicity (c)	III	0.6571	65.71%
Estrogen receptor binding	+	0.9050	90.50%
Androgen receptor binding	+	0.7891	78.91%
Thyroid receptor binding	+	0.7548	75.48%
Glucocorticoid receptor binding	+	0.8972	89.72%
Aromatase binding	+	0.7609	76.09%
PPAR gamma	+	0.8341	83.41%
Honey bee toxicity	-	0.9402	94.02%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9781	97.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	96.34%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.45%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.92%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.30%	99.15%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	88.48%	93.65%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.15%	89.62%
CHEMBL2581	P07339	Cathepsin D	84.80%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	82.73%	94.73%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	80.44%	98.11%

Plants that contains it

• Micrandropsis scleroxylon

Cross-Links

• PubChem: 162938973
• LOTUS: LTS0154536
• wikiData: Q105024934