3-Hydroxy-4-methyl-1-phenylpent-2-en-1-one

Details

• Internal ID: e6d9c9da-25bb-4c54-96e4-34fca024bcac
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 1-hydroxy-4-methyl-1-phenylpent-1-en-3-one
• InChI: InChI=1S/C12H14O2/c1-9(2)11(13)8-12(14)10-6-4-3-5-7-10/h3-9,14H,1-2H3
• InChI Key: BLVABISZNCXIIK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₂
• Molecular Weight: 190.24 g/mol
• Exact Mass: 190.099379685 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.81
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9975	99.75%
Caco-2	+	0.9046	90.46%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7488	74.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9662	96.62%
OATP1B3 inhibitior	+	0.9751	97.51%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7896	78.96%
P-glycoprotein inhibitior	-	0.9674	96.74%
P-glycoprotein substrate	-	0.9799	97.99%
CYP3A4 substrate	-	0.7640	76.40%
CYP2C9 substrate	-	0.8058	80.58%
CYP2D6 substrate	-	0.8661	86.61%
CYP3A4 inhibition	-	0.8582	85.82%
CYP2C9 inhibition	-	0.8067	80.67%
CYP2C19 inhibition	-	0.7377	73.77%
CYP2D6 inhibition	-	0.9373	93.73%
CYP1A2 inhibition	-	0.6321	63.21%
CYP2C8 inhibition	-	0.9725	97.25%
CYP inhibitory promiscuity	-	0.7080	70.80%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	+	0.5129	51.29%
Carcinogenicity (trinary)	Non-required	0.7358	73.58%
Eye corrosion	+	0.6688	66.88%
Eye irritation	+	0.9207	92.07%
Skin irritation	+	0.8013	80.13%
Skin corrosion	-	0.8166	81.66%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5972	59.72%
Micronuclear	-	0.7341	73.41%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	+	0.8471	84.71%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	-	0.6372	63.72%
Acute Oral Toxicity (c)	III	0.8000	80.00%
Estrogen receptor binding	-	0.5263	52.63%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.6793	67.93%
Glucocorticoid receptor binding	-	0.7639	76.39%
Aromatase binding	-	0.5130	51.30%
PPAR gamma	-	0.7427	74.27%
Honey bee toxicity	-	0.9844	98.44%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.8852	88.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.62%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.40%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	87.00%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.27%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.62%	86.33%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.62%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.52%	96.09%
CHEMBL2535	P11166	Glucose transporter	83.19%	98.75%
CHEMBL4208	P20618	Proteasome component C5	82.16%	90.00%
CHEMBL1907588	P02708	Acetylcholine receptor; alpha1/beta1/delta/gamma	80.80%	98.33%

Plants that contains it

• Lophomyrtus bullata

Cross-Links

• PubChem: 571403
• LOTUS: LTS0201415
• wikiData: Q104938187