IMPPAT Phytochemical information: 
3-Methylbutanal

3-Methylbutanal
Summary

SMILES: O=CCC(C)C
InChI: InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3
InChIKey: YGHRJJRRZDOVPD-UHFFFAOYSA-N
DeepSMILES: O=CCCC)C
Functional groups: CC=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbonyl compounds
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty acyls
NP Classifier Class: Fatty aldehydes
Synonymous chemical names:
isovaleraldehyde, isovaleraldehyde (3-methylbutanal), 3-methyibutanai, 3-methyl!butanal, 3-methyl butanal (=isovaleraldehyde), 3-methylbutanal, Isovaleraldehyde, 3-methylbutanal (= isovaleraldehyde), 3-methyl-butanal
External chemical identifiers:
CID:CID_11552; ChEMBL:CHEMBL18360; ChEBI:CHEBI:16638; ZINC:ZINC000000896832; FDASRS:69931RWI96; SureChEMBL:SCHEMBL16240; MolPort-001-787-528
Chemical structure download


3-Methylbutanal
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 86.13
Log P RDKit 1.23
Topological polar surface area (Å2) RDKit 17.07
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 5
Number of heavy atoms RDKit 6
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 4
Shape complexity RDKit 0.8
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 0
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 0


3-Methylbutanal
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 3
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.46


3-Methylbutanal
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.12
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No


3-Methylbutanal
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000306606ADH1B900
ENSP00000378359ADH6900
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.