Methylbenzoyl formate

Details

• Internal ID: 05521df9-cd8e-4d61-8233-a784abe951f2
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzyloxycarbonyls
• IUPAC Name: formyl 2-methylbenzoate
• SMILES (Canonical): CC1=CC=CC=C1C(=O)OC=O
• SMILES (Isomeric): CC1=CC=CC=C1C(=O)OC=O
• InChI: InChI=1S/C9H8O3/c1-7-4-2-3-5-8(7)9(11)12-6-10/h2-6H,1H3
• InChI Key: ZAEFHXWWOCVZKR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₈O₃
• Molecular Weight: 164.16 g/mol
• Exact Mass: 164.047344113 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 1.31
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• SCHEMBL308092

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9939	99.39%
Caco-2	+	0.5831	58.31%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.9134	91.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9477	94.77%
OATP1B3 inhibitior	+	0.9836	98.36%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9040	90.40%
P-glycoprotein inhibitior	-	0.9872	98.72%
P-glycoprotein substrate	-	0.9863	98.63%
CYP3A4 substrate	-	0.6440	64.40%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8607	86.07%
CYP3A4 inhibition	-	0.9771	97.71%
CYP2C9 inhibition	-	0.9309	93.09%
CYP2C19 inhibition	-	0.9081	90.81%
CYP2D6 inhibition	-	0.9649	96.49%
CYP1A2 inhibition	-	0.6859	68.59%
CYP2C8 inhibition	-	0.7432	74.32%
CYP inhibitory promiscuity	-	0.8816	88.16%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5063	50.63%
Carcinogenicity (trinary)	Non-required	0.6907	69.07%
Eye corrosion	+	0.8826	88.26%
Eye irritation	+	0.9974	99.74%
Skin irritation	+	0.7454	74.54%
Skin corrosion	+	0.6049	60.49%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7710	77.10%
Micronuclear	-	0.6877	68.77%
Hepatotoxicity	+	0.5177	51.77%
skin sensitisation	+	0.6870	68.70%
Respiratory toxicity	-	0.9333	93.33%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.4941	49.41%
Acute Oral Toxicity (c)	IV	0.5152	51.52%
Estrogen receptor binding	-	0.9139	91.39%
Androgen receptor binding	-	0.8328	83.28%
Thyroid receptor binding	-	0.8504	85.04%
Glucocorticoid receptor binding	-	0.9130	91.30%
Aromatase binding	-	0.7901	79.01%
PPAR gamma	-	0.8862	88.62%
Honey bee toxicity	-	0.9682	96.82%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9807	98.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.52%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.88%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	89.16%	94.73%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	86.98%	96.47%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.26%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.58%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.16%	96.09%
CHEMBL4208	P20618	Proteasome component C5	81.10%	90.00%
CHEMBL5028	O14672	ADAM10	80.91%	97.50%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.73%	93.65%

Plants that contains it

• Conioselinum anthriscoides
• Ligusticum officinale

Cross-Links

• PubChem: 20063091
• NPASS: NPC101245