NPs Basic Information
|
Name |
Benzaldehyde dimethyl acetal
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| Molecular Formula | C9H12O2 | |
| IUPAC Name* |
dimethoxymethylbenzene
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|
| SMILES |
COC(C1=CC=CC=C1)OC
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| InChI |
InChI=1S/C9H12O2/c1-10-9(11-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3
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| InChIKey |
HEVMDQBCAHEHDY-UHFFFAOYSA-N
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| Synonyms |
Benzaldehyde dimethyl acetal; 1125-88-8; (dimethoxymethyl)benzene; Dimethoxymethylbenzene; alpha,alpha-Dimethoxytoluene; Dimethoxyphenylmethane; benzaldehydedimethylacetal; BENZENE, (DIMETHOXYMETHYL)-; Dimethoxymethyl-benzene; BENZALDEHYDE DIMETHYLACETAL; Benzaldehyde, dimethyl acetal; FEMA No. 2128; Benzene, dimethoxymethyl-; .alpha.,.alpha.-Dimethoxytoluene; W6T83K35CA; NSC-286137; Toluene, alpha,alpha-dimethoxy-; EINECS 214-413-0; MFCD00008491; Benzaldehyde dimethyl acetal (natural); NSC 286137; BRN 2044501; UNII-W6T83K35CA; AI3-36125; benzylidene acetal; dimethoxy-methyl-benzene; PhCH(OMe)2; (dimethoxymethyl)-Benzene; 1-(dimethoxymethyl)benzene; PHENYLDIMETHOXYMETHANE; SCHEMBL26689; alpha,alpha-Dimethoxy-Toluene; 4-07-00-00513 (Beilstein Handbook Reference); DTXSID5061538; FEMA 2128; CHEBI:179257; ZINC389865; Benzaldehyde dimethyl acetal, 95%; Benzaldehyde dimethyl acetal, 99%; BCP19759; CS-Z0014; STR01232; NSC286137; Toluene, .alpha.,.alpha.-dimethoxy-; AKOS009031613; .ALPHA.-METHOXYBENZYL METHYL ETHER; BENZALDEHYDE DIMETHYL ACETAL [FHFI]; Benzaldehyde dimethyl acetal, >=98%, FG; DB-022538; B1197; FT-0606129; EN300-20477; D70174; Benzaldehyde dimethyl acetal, analytical standard; A802609; J-002798; Benzaldehyde dimethyl acetal, purum, >=98.0% (GC); Q27292413; F0001-0273; 6-ethyl-2,4-dioxo-3-propionyl-3,4-dihydro-2H-pyran-5-carboxylic acid
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|
| CAS | 1125-88-8 | |
| PubChem CID | 62375 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 152.19 | ALogp: | 1.6 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 18.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 11 | QED Weighted: | 0.62 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.138 | MDCK Permeability: | 0.00006310 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.198 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.011 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.827 | Plasma Protein Binding (PPB): | 55.11% |
| Volume Distribution (VD): | 2.791 | Fu: | 33.91% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.062 | CYP1A2-substrate: | 0.651 |
| CYP2C19-inhibitor: | 0.059 | CYP2C19-substrate: | 0.809 |
| CYP2C9-inhibitor: | 0.032 | CYP2C9-substrate: | 0.047 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.254 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.364 |
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ADMET: Excretion
| Clearance (CL): | 6.673 | Half-life (T1/2): | 0.241 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.045 |
| Drug-inuced Liver Injury (DILI): | 0.27 | AMES Toxicity: | 0.045 |
| Rat Oral Acute Toxicity: | 0.049 | Maximum Recommended Daily Dose: | 0.027 |
| Skin Sensitization: | 0.368 | Carcinogencity: | 0.453 |
| Eye Corrosion: | 0.694 | Eye Irritation: | 0.995 |
| Respiratory Toxicity: | 0.02 |
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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:
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