6-Hydroxy-1-phenylhexa-2,4-diyn-1-one

Details

• Internal ID: fe60208b-e345-4209-a15c-83aec79911bd
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 6-hydroxy-1-phenylhexa-2,4-diyn-1-one
• SMILES (Canonical): C1=CC=C(C=C1)C(=O)C#CC#CCO
• SMILES (Isomeric): C1=CC=C(C=C1)C(=O)C#CC#CCO
• InChI: InChI=1S/C12H8O2/c13-10-6-2-5-9-12(14)11-7-3-1-4-8-11/h1,3-4,7-8,13H,10H2
• InChI Key: UAILLVSGZXAYSR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₈O₂
• Molecular Weight: 184.19 g/mol
• Exact Mass: 184.052429494 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 0.87
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9945	99.45%
Caco-2	+	0.6457	64.57%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7827	78.27%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9378	93.78%
OATP1B3 inhibitior	+	0.9536	95.36%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9239	92.39%
P-glycoprotein inhibitior	-	0.9808	98.08%
P-glycoprotein substrate	-	0.9435	94.35%
CYP3A4 substrate	-	0.7347	73.47%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7691	76.91%
CYP3A4 inhibition	-	0.9167	91.67%
CYP2C9 inhibition	-	0.8975	89.75%
CYP2C19 inhibition	-	0.7160	71.60%
CYP2D6 inhibition	-	0.9573	95.73%
CYP1A2 inhibition	+	0.6318	63.18%
CYP2C8 inhibition	-	0.6908	69.08%
CYP inhibitory promiscuity	-	0.7978	79.78%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.5830	58.30%
Carcinogenicity (trinary)	Non-required	0.7664	76.64%
Eye corrosion	+	0.7229	72.29%
Eye irritation	+	0.8980	89.80%
Skin irritation	+	0.9045	90.45%
Skin corrosion	+	0.7042	70.42%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9061	90.61%
Micronuclear	-	0.7582	75.82%
Hepatotoxicity	-	0.5323	53.23%
skin sensitisation	+	0.7496	74.96%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.8778	87.78%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.4710	47.10%
Estrogen receptor binding	-	0.7935	79.35%
Androgen receptor binding	-	0.7649	76.49%
Thyroid receptor binding	-	0.7644	76.44%
Glucocorticoid receptor binding	-	0.7937	79.37%
Aromatase binding	-	0.5253	52.53%
PPAR gamma	-	0.6806	68.06%
Honey bee toxicity	-	0.9592	95.92%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	-	0.5727	57.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	92.95%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.39%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	83.90%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.46%	99.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.41%	94.62%
CHEMBL2581	P07339	Cathepsin D	83.40%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.63%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.61%	96.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.51%	100.00%

Plants that contains it

• Lonas annua

Cross-Links

• PubChem: 101412321
• LOTUS: LTS0268964
• wikiData: Q105268819