CID 163075327

Details

• Internal ID: 0f938447-c87d-40e5-999b-901684444021
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• SMILES (Canonical): C1=CC=C(C=C1)C=C=CC2=CC=CO2
• SMILES (Isomeric): C1=CC=C(C=C1)C=C=CC2=CC=CO2
• InChI: InChI=1S/C13H10O/c1-2-6-12(7-3-1)8-4-9-13-10-5-11-14-13/h1-3,5-11H
• InChI Key: FURJBIIWGLKKIO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₀O
• Molecular Weight: 182.22 g/mol
• Exact Mass: 182.073164938 g/mol
• Topological Polar Surface Area (TPSA): 13.10 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.61
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9943	99.43%
Caco-2	+	0.8869	88.69%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Plasma membrane	0.5047	50.47%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9493	94.93%
OATP1B3 inhibitior	+	0.9636	96.36%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7312	73.12%
P-glycoprotein inhibitior	-	0.9546	95.46%
P-glycoprotein substrate	-	0.9787	97.87%
CYP3A4 substrate	-	0.7041	70.41%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7609	76.09%
CYP3A4 inhibition	-	0.9687	96.87%
CYP2C9 inhibition	-	0.8555	85.55%
CYP2C19 inhibition	+	0.6375	63.75%
CYP2D6 inhibition	-	0.9110	91.10%
CYP1A2 inhibition	+	0.6510	65.10%
CYP2C8 inhibition	-	0.6785	67.85%
CYP inhibitory promiscuity	+	0.7620	76.20%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6736	67.36%
Carcinogenicity (trinary)	Warning	0.4722	47.22%
Eye corrosion	+	0.7710	77.10%
Eye irritation	+	0.9890	98.90%
Skin irritation	+	0.8737	87.37%
Skin corrosion	-	0.8568	85.68%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5900	59.00%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	+	0.8489	84.89%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.5421	54.21%
Acute Oral Toxicity (c)	III	0.7680	76.80%
Estrogen receptor binding	+	0.8249	82.49%
Androgen receptor binding	-	0.5485	54.85%
Thyroid receptor binding	-	0.6247	62.47%
Glucocorticoid receptor binding	-	0.5224	52.24%
Aromatase binding	+	0.9456	94.56%
PPAR gamma	+	0.6413	64.13%
Honey bee toxicity	-	0.9200	92.00%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.8003	80.03%

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	94.80%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.28%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.29%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.24%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	88.08%	90.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.12%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	83.92%	94.73%

Plants that contains it

• Carlina acaulis

Cross-Links

• PubChem: 163075327
• LOTUS: LTS0210162
• wikiData: Q105001955