4-[5-(3,3-Dimethyloxiran-2-yl)-3-methylpent-1-en-3-yl]phenol

Details

• Internal ID: efdc9b09-1080-4ad4-b7ce-8d6df85a6b7a
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: 4-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-1-en-3-yl]phenol
• SMILES (Canonical): CC1(C(O1)CCC(C)(C=C)C2=CC=C(C=C2)O)C
• SMILES (Isomeric): CC1(C(O1)CCC(C)(C=C)C2=CC=C(C=C2)O)C
• InChI: InChI=1S/C16H22O2/c1-5-16(4,11-10-14-15(2,3)18-14)12-6-8-13(17)9-7-12/h5-9,14,17H,1,10-11H2,2-4H3
• InChI Key: YLCXVDLPJCMNDI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₂
• Molecular Weight: 246.34 g/mol
• Exact Mass: 246.161979940 g/mol
• Topological Polar Surface Area (TPSA): 32.80 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.79
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9916	99.16%
Caco-2	+	0.8409	84.09%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5888	58.88%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	+	0.7763	77.63%
OATP1B3 inhibitior	+	0.9322	93.22%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6429	64.29%
P-glycoprotein inhibitior	-	0.9486	94.86%
P-glycoprotein substrate	-	0.7797	77.97%
CYP3A4 substrate	+	0.5203	52.03%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7038	70.38%
CYP3A4 inhibition	+	0.6012	60.12%
CYP2C9 inhibition	-	0.7572	75.72%
CYP2C19 inhibition	-	0.6446	64.46%
CYP2D6 inhibition	-	0.8781	87.81%
CYP1A2 inhibition	+	0.5208	52.08%
CYP2C8 inhibition	+	0.7812	78.12%
CYP inhibitory promiscuity	-	0.7507	75.07%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7739	77.39%
Carcinogenicity (trinary)	Non-required	0.6176	61.76%
Eye corrosion	-	0.8984	89.84%
Eye irritation	-	0.6017	60.17%
Skin irritation	-	0.5143	51.43%
Skin corrosion	-	0.8131	81.31%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.6383	63.83%
skin sensitisation	+	0.8040	80.40%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.6253	62.53%
Acute Oral Toxicity (c)	III	0.8251	82.51%
Estrogen receptor binding	+	0.6855	68.55%
Androgen receptor binding	+	0.7201	72.01%
Thyroid receptor binding	+	0.5914	59.14%
Glucocorticoid receptor binding	+	0.6653	66.53%
Aromatase binding	-	0.4904	49.04%
PPAR gamma	-	0.5859	58.59%
Honey bee toxicity	-	0.8461	84.61%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9427	94.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.34%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.89%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	91.40%	91.49%
CHEMBL242	Q92731	Estrogen receptor beta	89.02%	98.35%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.82%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	86.12%	94.73%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.62%	90.93%
CHEMBL2996	Q05655	Protein kinase C delta	82.86%	97.79%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.62%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.26%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.18%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.12%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10060492
• LOTUS: LTS0212382
• wikiData: Q105350073