PETROLATUM
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | PETROLATUM |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 8009-03-8 |
| Regnum |
175.105 177.2800 175.300 178.3910 176.170 176.180 177.1200 177.2600 176.210 178.3570 176.200 175.125 173.340 172.880 178.3700 573.720 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 170530 |
| IUPAC Name | 1,1,2-trimethylbenzo[e]indole |
| InChI | InChI=1S/C15H15N/c1-10-15(2,3)14-12-7-5-4-6-11(12)8-9-13(14)16-10/h4-9H,1-3H3 |
| InChI Key | WJZSZXCWMATYFX-UHFFFAOYSA-N |
| Canonical SMILES | CC1=NC2=C(C1(C)C)C3=CC=CC=C3C=C2 |
| Molecular Formula | C15H15N |
| Wikipedia | 2,3,3-trimethylbenzoindolenine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 209.292 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 315.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B y A A A A A A A A A A A A A A A A A A A A A Q A A A A A w Y A A A A A A A A E D B U A A A H A A A A A A A D g i B G A A y w M I A A A C g A y R i R A C C A A A g A g A I i A A w Z I g I I C K A k Z G A I A B g g A A I y A c Q g M A P i A A C Q A A S A A A Q A A S A A C Q A A A A A A A A A A A = = |
| Topological Polar Surface Area | 12.4 |
| Monoisotopic Mass | 209.12 |
| Exact Mass | 209.12 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9830 |
| Human Intestinal Absorption | HIA+ | 0.9959 |
| Caco-2 Permeability | Caco2+ | 0.5858 |
| P-glycoprotein Substrate | Non-substrate | 0.5990 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6489 |
| Non-inhibitor | 0.6542 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6480 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4981 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7394 |
| CYP450 2D6 Substrate | Non-substrate | 0.7440 |
| CYP450 3A4 Substrate | Substrate | 0.5977 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5709 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6937 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.5124 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8137 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5251 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.9149 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9873 |
| Non-inhibitor | 0.8176 | |
| AMES Toxicity | Non AMES toxic | 0.8716 |
| Carcinogens | Non-carcinogens | 0.7556 |
| Fish Toxicity | High FHMT | 0.9256 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9774 |
| Honey Bee Toxicity | Low HBT | 0.5131 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.5301 |
| Carcinogenicity (Three-class) | Non-required | 0.4222 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.8098 | LogS |
| Caco-2 Permeability | 1.5265 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.7927 | LD50, mol/kg |
| Fish Toxicity | -0.2825 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.5776 | pIGC50, ug/L |
From admetSAR