IMPPAT Phytochemical information: 
3-Methyl-1-(3-methylfuran-2-yl)butane-2,3-diol

3-Methyl-1-(3-methylfuran-2-yl)butane-2,3-diol
Summary

SMILES: OC(C(O)(C)C)Cc1occc1C
InChI: InChI=1S/C10H16O3/c1-7-4-5-13-8(7)6-9(11)10(2,3)12/h4-5,9,11-12H,6H2,1-3H3
InChIKey: GVWLWKOBGSTYTA-UHFFFAOYSA-N
DeepSMILES: OCCO)C)C))Ccoccc5C
Scaffold Graph/Node/Bond level: c1ccoc1
Scaffold Graph/Node level: C1CCOC1
Scaffold Graph level: C1CCCC1
Functional groups: CO; coc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Heteroaromatic compounds
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Monoterpenoids
NP Classifier Class: Acyclic monoterpenoids
Synonymous chemical names:
elshotzidol
External chemical identifiers:
CID:CID_3084495
Chemical structure download


3-Methyl-1-(3-methylfuran-2-yl)butane-2,3-diol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 184.24
Log P RDKit 1.26
Topological polar surface area (Å2) RDKit 53.6
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 10
Number of heavy atoms RDKit 13
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.1
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 6
Shape complexity RDKit 0.6
Number of rotatable bonds RDKit 3
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 1
Number of aromatic rings RDKit 1
Total number of rings RDKit 1
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 1


3-Methyl-1-(3-methylfuran-2-yl)butane-2,3-diol
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 0
Ghose filter RDKit Passed
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 0.743235


3-Methyl-1-(3-methylfuran-2-yl)butane-2,3-diol
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 -6.74
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
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