NPs Basic Information
|
Name |
Propylbenzene
|
| Molecular Formula | C9H12 | |
| IUPAC Name* |
propylbenzene
|
|
| SMILES |
CCCC1=CC=CC=C1
|
|
| InChI |
InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
|
|
| InChIKey |
ODLMAHJVESYWTB-UHFFFAOYSA-N
|
|
| Synonyms |
Propylbenzene; N-PROPYLBENZENE; 103-65-1; 1-Phenylpropane; Phenylpropane; Benzene, propyl-; Isocumene; 1-Propylbenzene; propyl benzene; Propyl-benzene; Propylbenzene, n-; NSC 16941; 0WR86ZHG2Z; CHEMBL286062; CHEBI:42630; n-Propyl benzene; NSC-16941; Propylbenzene, analytical standard; HSDB 5353; EINECS 203-132-9; UN2364; UNII-0WR86ZHG2Z; Propylbenzene (all isomers); AI3-23862; 3H0; Benzene, n-propyl-; PRPH; Propylbenzene, 98%; BENZENE,PROPYL; PROPYLBENZENE [MI]; DSSTox_CID_22219; DSSTox_RID_79963; PHENYLPROPANE [INCI]; DSSTox_GSID_42219; WLN: 3R; N-PROPYLBENZENE [HSDB]; DTXSID3042219; Propylbenzene, >=99.0% (GC); NSC16941; ZINC1747837; Tox21_300567; BDBM50167945; MFCD00009377; AKOS000120950; ZINC100032913; UN 2364; NCGC00248093-01; NCGC00254532-01; CAS-103-65-1; n-Propylbenzene 100 microg/mL in Methanol; FT-0631559; P0523; S0656; EN300-20607; n-Propyl benzene [UN2364] [Flammable liquid]; A800778; Q288806; J-001016; J-523764; Z104479154
|
|
| CAS | 103-65-1 | |
| PubChem CID | 7668 | |
| ChEMBL ID | CHEMBL286062 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 120.19 | ALogp: | 3.7 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 9 | QED Weighted: | 0.561 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.152 | MDCK Permeability: | 0.00002300 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.013 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.922 |
| 30% Bioavailability (F30%): | 0.68 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.894 | Plasma Protein Binding (PPB): | 93.40% |
| Volume Distribution (VD): | 2.097 | Fu: | 6.01% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.972 | CYP1A2-substrate: | 0.825 |
| CYP2C19-inhibitor: | 0.869 | CYP2C19-substrate: | 0.398 |
| CYP2C9-inhibitor: | 0.407 | CYP2C9-substrate: | 0.408 |
| CYP2D6-inhibitor: | 0.111 | CYP2D6-substrate: | 0.28 |
| CYP3A4-inhibitor: | 0.034 | CYP3A4-substrate: | 0.294 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 9.978 | Half-life (T1/2): | 0.618 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.065 | Human Hepatotoxicity (H-HT): | 0.042 |
| Drug-inuced Liver Injury (DILI): | 0.045 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.057 | Maximum Recommended Daily Dose: | 0.037 |
| Skin Sensitization: | 0.517 | Carcinogencity: | 0.373 |
| Eye Corrosion: | 0.969 | Eye Irritation: | 0.994 |
| Respiratory Toxicity: | 0.108 |
——————————————————————————————————————————
*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 | ||
| ENC000203 |  |
0.690 | D0P9AC |  |
0.618 | ||
| ENC000128 |  |
0.677 | D05OIS |  |
0.581 | ||
| ENC000779 |  |
0.622 | D0T3LF |  |
0.543 | ||
| ENC001728 |  |
0.611 | D05BMG |  |
0.543 | ||
| ENC000004 |  |
0.583 | D0P2GK |  |
0.525 | ||
| ENC000205 |  |
0.581 | D0U0RZ |  |
0.514 | ||
| ENC000014 |  |
0.581 | D0R0UJ |  |
0.500 | ||
| ENC000693 |  |
0.579 | D0P6UB |  |
0.500 | ||
| ENC000216 |  |
0.579 | D0G1OZ |  |
0.475 | ||
| ENC000597 |  |
0.575 | D0S2UG |  |
0.444 | ||