2-Allylphenol

Details

• Internal ID: a538d80b-c9e5-4f21-a190-a71e1ada8e47
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
• IUPAC Name: 2-prop-2-enylphenol
• InChI: InChI=1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2
• InChI Key: QIRNGVVZBINFMX-UHFFFAOYSA-N
• Popularity: 382 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₀O
• Molecular Weight: 134.17 g/mol
• Exact Mass: 134.073164938 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.12
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 1745-81-9
• o-Allylphenol
• Phenol, o-allyl-
• Phenol, 2-(2-propenyl)-
• 2-prop-2-enylphenol
• 2-(2-Propenyl)phenol
• DTXSID3022164
• O04F145ZJZ
• CHEBI:39826
• NSC-1538
• DTXCID802164
• RefChem:462904
• 217-119-0
• 2-(prop-2-en-1-yl)phenol
• Phenol, 2-(2-propen-1-yl)-
• Phenol, (2-propenyl)-
• 2-allyl-phenol
• MFCD00002250
• 2-prop-2-en-1-ylphenol
• 26761-75-1
• (2-Propenyl)phenol
• NSC 1538
• EINECS 217-119-0
• allylphenol
• BRN 0742121
• UNII-O04F145ZJZ
• UNII-T5721BH5Z4
• AI3-17107
• Allyl Phenol
• 2-allyl phenol
• ortho-allyl phenol
• phenol, 2-allyl-
• YINGUO
• 2-Allylphenol, 98%
• 2-(2-propenyl)-pheno
• 2-(2-Propenyl)-phenol
• Phenol, 2-(propenyl)-
• 3-(2-hydroxyphenyl)propene
• WLN: QR B2U1
• 4-06-00-03807 (Beilstein Handbook Reference)
• O-(2-PROPENYL)PHENOL
• SCHEMBL160157
• SCHEMBL366548
• SCHEMBL384205
• SCHEMBL574471
• orb1306644
• SCHEMBL1638775
• SCHEMBL5822189
• CHEMBL1229950
• SCHEMBL29381085
• 2-(PROP-2-ENYL)PHENOL
• NSC1538
• T5721BH5Z4
• 1-ALLYL,2-HYDROXY-BENZENE
• ALBB-020392
• Tox21_302056
• BBL027374
• BDBM50490554
• SBB044905
• STK802467
• AKOS000274969
• DB02534
• FA34670
• MSK400072-100T
• MSK400072-1000T
• NCGC00255154-01
• AS-17714
• PD007888
• CAS-1745-81-9
• A0233
• CS-0074162
• NS00020393
• ST50817962
• 2-Allylphenol Solution in Toluene, 100ug/mL
• EN300-21161
• 2-Allylphenol Solution in Toluene, 1000ug/mL
• F18833
• F520493
• Q27093513
• ALPRENOLOL HYDROCHLORIDE IMPURITY B [EP IMPURITY]
• F2137-0011
• Z104493210
• InChI=1/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H
• 27924-98-7

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.9576	95.76%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7487	74.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9229	92.29%
OATP1B3 inhibitior	+	0.9506	95.06%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9358	93.58%
P-glycoprotein inhibitior	-	0.9844	98.44%
P-glycoprotein substrate	-	0.9886	98.86%
CYP3A4 substrate	-	0.7605	76.05%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	+	0.4276	42.76%
CYP3A4 inhibition	-	0.8677	86.77%
CYP2C9 inhibition	-	0.7978	79.78%
CYP2C19 inhibition	+	0.5071	50.71%
CYP2D6 inhibition	-	0.9202	92.02%
CYP1A2 inhibition	+	0.5334	53.34%
CYP2C8 inhibition	-	0.7743	77.43%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6450	64.50%
Carcinogenicity (trinary)	Non-required	0.6891	68.91%
Eye corrosion	+	0.9828	98.28%
Eye irritation	+	0.9963	99.63%
Skin irritation	+	0.8400	84.00%
Skin corrosion	+	0.9072	90.72%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7765	77.65%
Micronuclear	-	0.7493	74.93%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	+	0.9867	98.67%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.6947	69.47%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	-	0.5569	55.69%
Acute Oral Toxicity (c)	II	0.5847	58.47%
Estrogen receptor binding	-	0.6725	67.25%
Androgen receptor binding	-	0.7864	78.64%
Thyroid receptor binding	-	0.8320	83.20%
Glucocorticoid receptor binding	-	0.8489	84.89%
Aromatase binding	-	0.7062	70.62%
PPAR gamma	-	0.7171	71.71%
Honey bee toxicity	-	0.8930	89.30%
Biodegradation	+	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9735	97.35%

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	97.89%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.63%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	86.68%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	83.43%	94.73%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.07%	93.99%
CHEMBL2581	P07339	Cathepsin D	81.82%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.69%	94.62%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.24%	83.57%

Plants that contains it

• Alpinia galanga

Cross-Links

• PubChem: 15624
• NPASS: NPC155393