IMPPAT Phytochemical information: 
3-Methyl-2-buten-1-OL

3-Methyl-2-buten-1-OL
Summary

SMILES: OCC=C(C)C
InChI: InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3
InChIKey: ASUAYTHWZCLXAN-UHFFFAOYSA-N
DeepSMILES: OCC=CC)C
Functional groups: CO; CC=C(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Alcohols and polyols
NP Classifier Biosynthetic pathway: Fatty acids|Terpenoids
NP Classifier Superclass: Fatty acyls|Monoterpenoids
NP Classifier Class: Acyclic monoterpenoids|Fatty alcohols
Synonymous chemical names:
3-methyl-2-butenol, 3-methylbut-2-en-1-ol, 3-methyl-but-2-en-1-ol, 3-methyl-2-buten-1-ol, 3-methyl-2-buten-1-ol (syn.4 prenol), prenol (3-methylbut-2-en-1-01), (e)-3-methyl-2-butenol, prenol, 3-methyl-2-buten-1-ol b
External chemical identifiers:
CID:CID_11173; ChEMBL:CHEMBL3184952; ChEBI:CHEBI:16019; ZINC:ZINC000000897129; FDASRS:55MY0HM445; SureChEMBL:SCHEMBL115620; MolPort-001-793-102
Chemical structure download


3-Methyl-2-buten-1-OL
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 86.13
Log P RDKit 0.94
Topological polar surface area (Å2) RDKit 20.23
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 1
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 2
Number of sp3 hybridized carbon atoms RDKit 3
Shape complexity RDKit 0.6
Number of rotatable bonds RDKit 1
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-Methyl-2-buten-1-OL
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 3
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.470809


3-Methyl-2-buten-1-OL
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 -6.09
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