NPs Basic Information

Name
Methyl isobutyl ketone
Molecular Formula C6H12O
IUPAC Name*
4-methylpentan-2-one
SMILES
CC(C)CC(=O)C
InChI
InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3
InChIKey
NTIZESTWPVYFNL-UHFFFAOYSA-N
Synonyms
4-Methyl-2-pentanone; METHYL ISOBUTYL KETONE; 4-Methylpentan-2-one; 108-10-1; Isopropylacetone; Isobutyl methyl ketone; MIBK; 2-Pentanone, 4-methyl-; Hexone; 2-Methyl-4-pentanone; 4-Methyl-2-oxopentane; Methylisobutylketon; Isohexanone; Hexon; Shell mibk; Metilisobutilchetone; Metyloizobutyloketon; 2-Methylpropyl methyl ketone; Isobutyl-methylketon; Methyl-isobutyl-cetone; 4-Methyl-2-pentanon; 4-Metilpentan-2-one; Isopropyl acetone; Ketone, isobutyl methyl; 4-Methyl-pentan-2-on; 4-Methyl-pentan-2-one; Rcra waste number U161; FEMA No. 2731; NSC 5712; methyl isobutylketone; METHYL ISO-BUTYL KETONE; 2-Methyl-4-pentanal; Methyl I-butyl ketone; ethyl iso-butyl ketone; MFCD00008938; U5T7B88CNP; Methyl isobutyl ketone [NF]; CHEBI:82344; NSC-5712; Hexon [Czech]; Methyl isobutyl ketone (NF); MIK; methylisobutyl ketone; 4-Methyl-2-pentanone, >=99%; Caswell No. 574AA; FEMA Number 2731; methylisobutylketone; Isobutyl-methylketon [Czech]; Metyloizobutyloketon [Polish]; isobutylmethyl ketone; Metilisobutilchetone [Italian]; 4-Methyl-2-pentanon [Czech]; CCRIS 2052; HSDB 148; Methyl-isobutyl-cetone [French]; 4-Metilpentan-2-one [Italian]; 4-Methyl-2-pentanone (natural); 2-Pentanone,4-methyl-; Methylisobutylketon [Dutch, German]; EINECS 203-550-1; UN1245; RCRA waste no. U161; UNII-U5T7B88CNP; EPA Pesticide Chemical Code 044105; BRN 0605399; 4-Methyl-pentan-2-on [Dutch, German]; AI3-01229; methylisobutyketone; isobutylmethylketone; methylisobutlyketone; i-BuCOMe; methylisobutyl keton; methylisobutyl-keton; Methylpentan-2-one; iso-butylmethylketone; methyl-isobutylketone; 4-methyl-2pentanone; methy isobutyl ketone; methyl isobutyl keton; methyl iso-butylketone; methyl-iso-butylketone; methyl-isobutyl ketone; 4-methylpentane-2-one; iso-C4H9COCH3; Methyl-2-pentanon,4-; 4-methyl- 2-pentanone; MIBK [INCI]; DSSTox_CID_1889; EC 203-550-1; DSSTox_RID_76387; DSSTox_GSID_21889; SCHEMBL15458; ISOPROPYLACETONE [MI]; 4-01-00-03305 (Beilstein Handbook Reference); 4-Methyl-2-pentanone(MIBK); CHEMBL285323; DTXSID5021889; SCHEMBL13341539; NSC5712; Methyl isobutyl ketone, ACS grade; AMY11098; ZINC1482107; 4-Methyl-2-pentanone, HPLC Grade; Methylisobutylketon(DUTCH, GERMAN); Tox21_201108; WLN: 1Y1 & 1V1; 4-METHYL-2-PENTANONE [FCC]; LMFA12000033; METHYLISOBUTYLKETONE [USP-RS]; METHYL ISOBUTYL KETONE [HSDB]; METHYL ISOBUTYL KETONE [IARC]; 4-METHYL-2-PENTANONE [FHFI]; AKOS000118793; 4-Methyl-2-pentanone, AR, >=99%; 4-Methyl-2-pentanone, LR, >=99%; METHYL ISOBUTYL KETONE [MART.]; UN 1245; 4-Methyl-2-pentanone, >=99%, FCC; METHYL ISOBUTYL KETONE [USP-RS]; NCGC00091475-01; NCGC00091475-02; NCGC00258660-01; 4-Methyl-pentan-2-on(DUTCH, GERMAN); BP-13453; CAS-108-10-1; Methyl Isobutyl Ketone Reagent Grade ACS; 4-Methyl-2-pentanone, analytical standard; FT-0628744; M0389; 4-Methyl-2-pentanone, technical grade, 95%; 4-Methyl-2-pentanone, for HPLC, >=99.5%; C19263; D04989; 4-Methyl-2-pentanone, ACS reagent, >=98.5%; A801806; Q418104; 4-Methyl-2-pentanone, SAJ first grade, >=99.0%; J-515799; Methyl isobutyl ketone, p.a., ACS reagent, 98.5%; Q-200495; 2-PENTANONE,4-METHYL METHYL,ISOBUTYL,KETONE; 4-Methyl-2-pentanone, JIS special grade, >=99.5%; Methyl isobutyl ketone [UN1245] [Flammable liquid]; F1908-0087; 4-Methyl-2-pentanone, puriss. p.a., ACS reagent, >=99.0% (GC); 4-Methyl-2-pentanone, puriss., ACS reagent, reag. Ph. Eur., 99.0%; 4-Methyl-2-pentanone, suitable for atomic absorption spectrometry, >=99.5%; ALFA-[(PHENYLMETHOXY)CARBONYL]OXY-1-PIPERIDINEACETICACIDMETHYLESTER; Methyl isobutyl ketone, United States Pharmacopeia (USP) Reference Standard; Methyl Isobutyl Ketone, Pharmaceutical Secondary Standard; Certified Reference Material
CAS 108-10-1
PubChem CID 7909
ChEMBL ID CHEMBL285323
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Ketones

ClassyFire Version 1.0
PMID:27867422

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 Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

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: 100.16 ALogp: 1.3
HBD: 0 HBA: 1
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 0
Heavy Atoms: 7 QED Weighted: 0.519

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.252 MDCK Permeability: 0.00003490
Pgp-inhibitor: 0 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.114
30% Bioavailability (F30%): 0.018

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.995 Plasma Protein Binding (PPB): 31.57%
Volume Distribution (VD): 0.953 Fu: 72.27%

ADMET: Metabolism

CYP1A2-inhibitor: 0.478 CYP1A2-substrate: 0.692
CYP2C19-inhibitor: 0.122 CYP2C19-substrate: 0.91
CYP2C9-inhibitor: 0.098 CYP2C9-substrate: 0.929
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.422
CYP3A4-inhibitor: 0.009 CYP3A4-substrate: 0.247

ADMET: Excretion

Clearance (CL): 10.117 Half-life (T1/2): 0.799

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.119
Drug-inuced Liver Injury (DILI): 0.226 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.041 Maximum Recommended Daily Dose: 0.049
Skin Sensitization: 0.247 Carcinogencity: 0.072
Eye Corrosion: 0.97 Eye Irritation: 0.99
Respiratory Toxicity: 0.025
*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
ENC000376 0.545 D0ZK8H 0.370
ENC000351 0.545 D00WUF 0.324
ENC000225 0.542 D04MWJ 0.294
ENC000685 0.481 D07ZTO 0.257
ENC000241 0.481 D0G8SQ 0.257
ENC000246 0.480 D04CRL 0.250
ENC001735 0.452 D09PUL 0.250
ENC001734 0.452 D0XB8P 0.241
ENC000603 0.429 D00ZOF 0.240
ENC000397 0.406 D08QGD 0.240
*Note: the compound similarity was calculated by RDKIT.