N-Methylbenzamide

Details

• Internal ID: 4fbf9b0d-cff8-4dab-9a01-33ce5a161026
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzamides
• IUPAC Name: N-methylbenzamide
• InChI: InChI=1S/C8H9NO/c1-9-8(10)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)
• InChI Key: NCCHARWOCKOHIH-UHFFFAOYSA-N
• Popularity: 173 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₉NO
• Molecular Weight: 135.16 g/mol
• Exact Mass: 135.068413911 g/mol
• Topological Polar Surface Area (TPSA): 29.10 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.05
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 613-93-4
• Benzamide, N-methyl-
• N-Methylbenzenamide
• N-Methylbenzenecarboxamide
• DTXSID5025570
• K3ED781E08
• NSC-42944
• DTXCID605570
• RefChem:163800
• 210-362-3
• N-Methyl-benzamide
• MFCD00011642
• CCRIS 4670
• EINECS 210-362-3
• NSC 42944
• BRN 1209880
• UNII-K3ED781E08
• n-methylbenzamid
• AI3-01069
• N-methyl benzamide
• A1IGK
• N-METHYLBENZENEAMIDE
• WLN: 1MVR
• METHYLBENZAMIDE, N-
• SCHEMBL6100
• N-Methylbenzamide, >=99%
• SCHEMBL19403
• SCHEMBL78063
• SCHEMBL125975
• SCHEMBL161002
• SCHEMBL295086
• SCHEMBL721486
• CHEMBL275261
• orb1309369
• SCHEMBL4627902
• SCHEMBL7551593
• NCCHARWOCKOHIH-UHFFFAOYSA-
• AAA61393
• NSC42944
• Tox21_200220
• SBB051421
• AKOS002304094
• NCGC00091232-01
• NCGC00091232-02
• NCGC00257774-01
• AK323662
• AS-11419
• CAS-613-93-4
• ST092314
• SY037937
• DB-053865
• HY-135848
• CS-0114596
• NS00021249
• 12-DIMETHYL-3-PROPYLIMIDAZOLIUMTRIS(TRI
• EN300-131692
• F16588
• AP-065/40250235
• F341719
• Q27281901
• Z32016410
• InChI=1/C8H9NO/c1-9-8(10)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9945	99.45%
Caco-2	+	0.9354	93.54%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Mitochondria	0.4911	49.11%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9616	96.16%
OATP1B3 inhibitior	+	0.9659	96.59%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9327	93.27%
P-glycoprotein inhibitior	-	0.9908	99.08%
P-glycoprotein substrate	-	0.9737	97.37%
CYP3A4 substrate	-	0.7500	75.00%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8274	82.74%
CYP3A4 inhibition	-	0.9776	97.76%
CYP2C9 inhibition	-	0.9497	94.97%
CYP2C19 inhibition	-	0.9072	90.72%
CYP2D6 inhibition	-	0.9384	93.84%
CYP1A2 inhibition	-	0.8472	84.72%
CYP2C8 inhibition	-	0.9399	93.99%
CYP inhibitory promiscuity	-	0.9258	92.58%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6220	62.20%
Carcinogenicity (trinary)	Non-required	0.6509	65.09%
Eye corrosion	+	0.7368	73.68%
Eye irritation	+	0.9909	99.09%
Skin irritation	-	0.5442	54.42%
Skin corrosion	-	0.9571	95.71%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8522	85.22%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8503	85.03%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.5739	57.39%
Acute Oral Toxicity (c)	III	0.9319	93.19%
Estrogen receptor binding	-	0.8885	88.85%
Androgen receptor binding	-	0.8345	83.45%
Thyroid receptor binding	-	0.8048	80.48%
Glucocorticoid receptor binding	-	0.9207	92.07%
Aromatase binding	-	0.8327	83.27%
PPAR gamma	-	0.9194	91.94%
Honey bee toxicity	-	0.9706	97.06%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	-	0.7824	78.24%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293294	P51151	Ras-related protein Rab-9A	92.50%	87.67%
CHEMBL221	P23219	Cyclooxygenase-1	91.88%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.85%	95.56%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	84.77%	81.11%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.77%	100.00%
CHEMBL5028	O14672	ADAM10	82.24%	97.50%
CHEMBL3401	O75469	Pregnane X receptor	80.29%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.15%	86.33%
CHEMBL2535	P11166	Glucose transporter	80.05%	98.75%

Plants that contains it

• Crinum asiaticum

Cross-Links

• PubChem: 11954
• NPASS: NPC198747