Occidol acetate

Details

• Internal ID: 7e028137-69e2-4015-8d9a-83ca0e210570
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: 2-(5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl)propan-2-yl acetate
• SMILES (Canonical): CC1=C2CCC(CC2=C(C=C1)C)C(C)(C)OC(=O)C
• SMILES (Isomeric): CC1=C2CCC(CC2=C(C=C1)C)C(C)(C)OC(=O)C
• InChI: InChI=1S/C17H24O2/c1-11-6-7-12(2)16-10-14(8-9-15(11)16)17(4,5)19-13(3)18/h6-7,14H,8-10H2,1-5H3
• InChI Key: JBIUFFGIDNZYFQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₂
• Molecular Weight: 260.40 g/mol
• Exact Mass: 260.177630004 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.75
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• JBIUFFGIDNZYFQ-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9301	93.01%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6738	67.38%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.9731	97.31%
OATP1B3 inhibitior	+	0.9567	95.67%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.4728	47.28%
P-glycoprotein inhibitior	-	0.8154	81.54%
P-glycoprotein substrate	-	0.9185	91.85%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	-	0.6039	60.39%
CYP2D6 substrate	-	0.8032	80.32%
CYP3A4 inhibition	-	0.9336	93.36%
CYP2C9 inhibition	-	0.6406	64.06%
CYP2C19 inhibition	+	0.6910	69.10%
CYP2D6 inhibition	-	0.8949	89.49%
CYP1A2 inhibition	-	0.6915	69.15%
CYP2C8 inhibition	-	0.7712	77.12%
CYP inhibitory promiscuity	-	0.7598	75.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6911	69.11%
Carcinogenicity (trinary)	Non-required	0.5838	58.38%
Eye corrosion	-	0.9277	92.77%
Eye irritation	-	0.7528	75.28%
Skin irritation	-	0.7524	75.24%
Skin corrosion	-	0.9923	99.23%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8668	86.68%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5928	59.28%
skin sensitisation	-	0.6704	67.04%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.7073	70.73%
Acute Oral Toxicity (c)	III	0.7585	75.85%
Estrogen receptor binding	+	0.5395	53.95%
Androgen receptor binding	-	0.6153	61.53%
Thyroid receptor binding	+	0.6468	64.68%
Glucocorticoid receptor binding	-	0.6629	66.29%
Aromatase binding	-	0.6679	66.79%
PPAR gamma	-	0.6459	64.59%
Honey bee toxicity	-	0.9526	95.26%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9948	99.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.73%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.42%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.63%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.56%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.15%	93.56%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.65%	93.65%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.53%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.71%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.37%	95.89%

Plants that contains it

• Nicotiana rustica
• Nicotiana undulata

Cross-Links

• PubChem: 15601431
• LOTUS: LTS0042634
• wikiData: Q105124366