SureCN668028

Details

• Internal ID: b0b43ee5-5487-47d3-a437-719ef92ec1f7
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > M-methoxybenzoic acids and derivatives
• IUPAC Name: 2-(cyanomethyl)-3-methoxybenzoic acid
• SMILES (Canonical): COC1=CC=CC(=C1CC#N)C(=O)O
• SMILES (Isomeric): COC1=CC=CC(=C1CC#N)C(=O)O
• InChI: InChI=1S/C10H9NO3/c1-14-9-4-2-3-8(10(12)13)7(9)5-6-11/h2-4H,5H2,1H3,(H,12,13)
• InChI Key: GVJMTMMPLOGKCG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₉NO₃
• Molecular Weight: 191.18 g/mol
• Exact Mass: 191.058243149 g/mol
• Topological Polar Surface Area (TPSA): 70.30 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.46
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• SCHEMBL668028
• CHEBI:74932
• GVJMTMMPLOGKCG-UHFFFAOYSA-
• GVJMTMMPLOGKCG-UHFFFAOYSA-N
• 2-cyanomethyl-3-methoxybenzoic acid
• 2-(cyanomethyl)-3-methoxybenzoic acid
• Q27145018
• InChI=1/C10H9NO3/c1-14-9-4-2-3-8(10(12)13)7(9)5-6-11/h2-4H,5H2,1H3,(H,12,13)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9920	99.20%
Caco-2	+	0.6611	66.11%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.8429	84.29%
Subcellular localzation	Mitochondria	0.9208	92.08%
OATP2B1 inhibitior	-	0.8634	86.34%
OATP1B1 inhibitior	+	0.9376	93.76%
OATP1B3 inhibitior	+	0.9707	97.07%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8759	87.59%
P-glycoprotein inhibitior	-	0.9752	97.52%
P-glycoprotein substrate	-	0.9135	91.35%
CYP3A4 substrate	-	0.6555	65.55%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8433	84.33%
CYP3A4 inhibition	-	0.8324	83.24%
CYP2C9 inhibition	-	0.7822	78.22%
CYP2C19 inhibition	-	0.8898	88.98%
CYP2D6 inhibition	-	0.9322	93.22%
CYP1A2 inhibition	-	0.7846	78.46%
CYP2C8 inhibition	-	0.6679	66.79%
CYP inhibitory promiscuity	-	0.6715	67.15%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6210	62.10%
Carcinogenicity (trinary)	Non-required	0.6986	69.86%
Eye corrosion	-	0.7546	75.46%
Eye irritation	+	0.9482	94.82%
Skin irritation	+	0.5400	54.00%
Skin corrosion	-	0.9645	96.45%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6016	60.16%
Micronuclear	-	0.5927	59.27%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.9174	91.74%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.6772	67.72%
Acute Oral Toxicity (c)	III	0.5889	58.89%
Estrogen receptor binding	-	0.7886	78.86%
Androgen receptor binding	-	0.7379	73.79%
Thyroid receptor binding	-	0.7296	72.96%
Glucocorticoid receptor binding	-	0.7377	73.77%
Aromatase binding	-	0.8697	86.97%
PPAR gamma	-	0.5075	50.75%
Honey bee toxicity	-	0.8633	86.33%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.7803	78.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.82%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.50%	98.95%
CHEMBL2535	P11166	Glucose transporter	94.34%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.40%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.56%	95.50%
CHEMBL1255126	O15151	Protein Mdm4	90.99%	90.20%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.13%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.19%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.77%	99.17%
CHEMBL1907	P15144	Aminopeptidase N	80.84%	93.31%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 50937014
• LOTUS: LTS0265635
• wikiData: Q27145018