3-Hexadecylphenol

Details

• Internal ID: 04daf3b7-e966-42e7-882b-d1c2c43ce2b5
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
• IUPAC Name: 3-hexadecylphenol
• InChI: InChI=1S/C22H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21-18-16-19-22(23)20-21/h16,18-20,23H,2-15,17H2,1H3
• InChI Key: GDVLCNQYYICCCQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₈O
• Molecular Weight: 318.50 g/mol
• Exact Mass: 318.292265831 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 10.00
• Atomic LogP (AlogP): 7.42
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	+	0.7600	76.00%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.6493	64.93%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.8711	87.11%
OATP1B3 inhibitior	+	0.9408	94.08%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6225	62.25%
P-glycoprotein inhibitior	-	0.7143	71.43%
P-glycoprotein substrate	+	0.5126	51.26%
CYP3A4 substrate	-	0.5640	56.40%
CYP2C9 substrate	-	0.7842	78.42%
CYP2D6 substrate	+	0.4159	41.59%
CYP3A4 inhibition	-	0.7264	72.64%
CYP2C9 inhibition	-	0.7677	76.77%
CYP2C19 inhibition	-	0.6883	68.83%
CYP2D6 inhibition	-	0.8666	86.66%
CYP1A2 inhibition	+	0.6612	66.12%
CYP2C8 inhibition	+	0.7039	70.39%
CYP inhibitory promiscuity	-	0.5778	57.78%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7411	74.11%
Carcinogenicity (trinary)	Non-required	0.6368	63.68%
Eye corrosion	+	0.9682	96.82%
Eye irritation	+	0.8271	82.71%
Skin irritation	+	0.8441	84.41%
Skin corrosion	+	0.9720	97.20%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8662	86.62%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.6509	65.09%
skin sensitisation	+	0.9116	91.16%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.5247	52.47%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	-	0.6898	68.98%
Acute Oral Toxicity (c)	III	0.8513	85.13%
Estrogen receptor binding	+	0.8473	84.73%
Androgen receptor binding	-	0.5578	55.78%
Thyroid receptor binding	+	0.7786	77.86%
Glucocorticoid receptor binding	-	0.7188	71.88%
Aromatase binding	-	0.5762	57.62%
PPAR gamma	+	0.8940	89.40%
Honey bee toxicity	-	0.9927	99.27%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.7823	78.23%
Fish aquatic toxicity	+	0.9867	98.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.95%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	98.00%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.25%	96.09%
CHEMBL240	Q12809	HERG	93.23%	89.76%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.94%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.35%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	92.05%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.47%	91.11%
CHEMBL1907	P15144	Aminopeptidase N	86.68%	93.31%
CHEMBL1951	P21397	Monoamine oxidase A	84.16%	91.49%
CHEMBL5805	Q9NR97	Toll-like receptor 8	83.46%	96.25%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.04%	91.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.38%	95.56%
CHEMBL2535	P11166	Glucose transporter	80.65%	98.75%

Plants that contains it

• Searsia thyrsiflora

Cross-Links

• PubChem: 14981952
• LOTUS: LTS0193976
• wikiData: Q105006975