NPs Basic Information
|
Name |
Acetophenone
|
| Molecular Formula | C8H8O | |
| IUPAC Name* |
1-phenylethanone
|
|
| SMILES |
CC(=O)C1=CC=CC=C1
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|
| InChI |
InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
|
|
| InChIKey |
KWOLFJPFCHCOCG-UHFFFAOYSA-N
|
|
| Synonyms |
ACETOPHENONE; 98-86-2; 1-Phenylethanone; Methyl phenyl ketone; Acetylbenzene; Phenyl methyl ketone; Ethanone, 1-phenyl-; Hypnone; Benzoyl methide; Acetophenon; 1-phenylethan-1-one; Acetylbenzol; 1-Phenyl-1-ethanone; Benzoylmethide; Benzene, acetyl-; Phenylethanone; Acetofenon; Ketone, methyl phenyl; 1-phenyl-ethanone; USAF EK-496; Acetofenon [Czech]; RCRA waste number U004; Hypnon; methylphenylketone; phenylmethylketone; NSC 7635; FEMA No. 2009; Dymex; RCRA waste no. U004; AI3-00575; Ketone, methyl phenyl-; CHEMBL274467; RK493WHV10; CHEBI:27632; NSC-7635; DSSTox_CID_1828; DSSTox_RID_76353; DSSTox_GSID_21828; FEMA Number 2009; CAS-98-86-2; AC0; (2,2,2,-2H3)ACETOPHENONE; CCRIS 1341; HSDB 969; EINECS 202-708-7; UNII-RK493WHV10; aceto phenone; aceto-phenone; acetyl-benzen; Acetyl-Benzene; alpha-Acetophenone; Ethanone,1-phenyl; methyl-phenyl ketone; Methyl phenyl-Ketone; nchem.180-comp5; Acetophenone-[13C6]; 1-Phenylethanone, 9CI; ACETOPHENONE [II]; ACETOPHENONE [MI]; SCHEMBL737; ACETOPHENONE [FCC]; bmse000286; ACETOPHENONE [FHFI]; ACETOPHENONE [HSDB]; ACETOPHENONE [INCI]; EC 202-708-7; WLN: 1VR; Acetophenone, >=98%, FG; SCHEMBL8170205; 1-Phenylethanone (acetophenone); DTXSID6021828; SCHEMBL13341485; Acetophenone, analytical standard; FEMA 2009; NSC7635; Acetophenone, >=98.0% (GC); Acetophenone, natural, 98%, FG; ZINC896628; HY-Y0989; STR00017; Tox21_202422; Tox21_300343; Acetophenone, ReagentPlus(R), 99%; BDBM50236986; c0117; MFCD00008724; s5528; AKOS000119011; CCG-266074; DB04619; NCGC00248000-01; NCGC00248000-02; NCGC00254370-01; NCGC00259971-01; DB-044220; A0061; CS-0015982; FT-0628908; FT-0636694; FT-0637564; FT-0641367; FT-0661057; EN300-18050; Acetophenone, puriss. p.a., >=99.0% (GC); C07113; D71016; A854783; Q375112; J-519533; Z57127548; Acetophenone, TraceCERT(R), certified reference material
|
|
| CAS | 98-86-2 | |
| PubChem CID | 7410 | |
| ChEMBL ID | CHEMBL274467 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 120.15 | ALogp: | 1.6 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 1 |
| Heavy Atoms: | 9 | QED Weighted: | 0.52 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.246 | MDCK Permeability: | 0.00002730 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.008 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.653 | Plasma Protein Binding (PPB): | 75.64% |
| Volume Distribution (VD): | 0.544 | Fu: | 24.06% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.972 | CYP1A2-substrate: | 0.791 |
| CYP2C19-inhibitor: | 0.689 | CYP2C19-substrate: | 0.331 |
| CYP2C9-inhibitor: | 0.151 | CYP2C9-substrate: | 0.321 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.275 |
| CYP3A4-inhibitor: | 0.009 | CYP3A4-substrate: | 0.254 |
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ADMET: Excretion
| Clearance (CL): | 6.566 | Half-life (T1/2): | 0.821 |
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ADMET: Toxicity
| hERG Blockers: | 0.053 | Human Hepatotoxicity (H-HT): | 0.034 |
| Drug-inuced Liver Injury (DILI): | 0.745 | AMES Toxicity: | 0.03 |
| Rat Oral Acute Toxicity: | 0.061 | Maximum Recommended Daily Dose: | 0.016 |
| Skin Sensitization: | 0.313 | Carcinogencity: | 0.271 |
| Eye Corrosion: | 0.93 | Eye Irritation: | 0.996 |
| Respiratory Toxicity: | 0.234 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC000013 |  |
0.667 | D0X9RY |  |
0.667 | ||
| ENC000076 |  |
0.667 | D0B7OD |  |
0.467 | ||
| ENC000174 |  |
0.656 | D01ZJK |  |
0.436 | ||
| ENC000651 |  |
0.618 | D0R1CR |  |
0.415 | ||
| ENC000175 |  |
0.600 | D05OIS |  |
0.412 | ||
| ENC000218 |  |
0.559 | D0P2GK |  |
0.395 | ||
| ENC000637 |  |
0.525 | D0T3LF |  |
0.395 | ||
| ENC001914 |  |
0.514 | D05BMG |  |
0.395 | ||
| ENC000308 |  |
0.514 | D0S7VO |  |
0.389 | ||
| ENC000064 |  |
0.500 | D07ONP |  |
0.386 | ||