Awebwmvkwdsyss-uhfffaoysa-

Details

• Internal ID: 2894838e-0954-47b2-b0b9-8d683e409c08
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: 1-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)propan-1-one
• SMILES (Canonical): CCC(=O)C1=C(CC(CC1(C)C)O)C
• SMILES (Isomeric): CCC(=O)C1=C(CC(CC1(C)C)O)C
• InChI: InChI=1S/C12H20O2/c1-5-10(14)11-8(2)6-9(13)7-12(11,3)4/h9,13H,5-7H2,1-4H3
• InChI Key: AWEBWMVKWDSYSS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₂
• Molecular Weight: 196.29 g/mol
• Exact Mass: 196.146329876 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.46
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• InChI=1/C12H20O2/c1-5-10(14)11-8(2)6-9(13)7-12(11,3)4/h9,13H,5-7H2,1-4H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8928	89.28%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6656	66.56%
OATP2B1 inhibitior	-	0.8457	84.57%
OATP1B1 inhibitior	+	0.9203	92.03%
OATP1B3 inhibitior	+	0.9682	96.82%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7786	77.86%
P-glycoprotein inhibitior	-	0.9593	95.93%
P-glycoprotein substrate	-	0.8654	86.54%
CYP3A4 substrate	-	0.5329	53.29%
CYP2C9 substrate	-	0.7735	77.35%
CYP2D6 substrate	-	0.8594	85.94%
CYP3A4 inhibition	-	0.8111	81.11%
CYP2C9 inhibition	-	0.8664	86.64%
CYP2C19 inhibition	-	0.7893	78.93%
CYP2D6 inhibition	-	0.9163	91.63%
CYP1A2 inhibition	-	0.9108	91.08%
CYP2C8 inhibition	-	0.8688	86.88%
CYP inhibitory promiscuity	-	0.8046	80.46%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6913	69.13%
Carcinogenicity (trinary)	Non-required	0.5785	57.85%
Eye corrosion	-	0.9525	95.25%
Eye irritation	+	0.9077	90.77%
Skin irritation	+	0.5258	52.58%
Skin corrosion	-	0.9528	95.28%
Ames mutagenesis	-	0.7037	70.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5678	56.78%
Micronuclear	-	0.9141	91.41%
Hepatotoxicity	-	0.5785	57.85%
skin sensitisation	+	0.9363	93.63%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.7413	74.13%
Acute Oral Toxicity (c)	III	0.8595	85.95%
Estrogen receptor binding	-	0.9571	95.71%
Androgen receptor binding	-	0.7402	74.02%
Thyroid receptor binding	-	0.6933	69.33%
Glucocorticoid receptor binding	-	0.8158	81.58%
Aromatase binding	-	0.8747	87.47%
PPAR gamma	-	0.8327	83.27%
Honey bee toxicity	-	0.9484	94.84%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9162	91.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.93%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.65%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.62%	96.95%
CHEMBL2581	P07339	Cathepsin D	84.53%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.88%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.23%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.41%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.86%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.85%	93.56%

Plants that contains it

• Crocus sativus

Cross-Links

• PubChem: 21591948
• LOTUS: LTS0051300
• wikiData: Q104919991