IMPPAT Phytochemical information: 
alpha-Terthienylmethanol

alpha-Terthienylmethanol
Summary

SMILES: OCc1ccc(s1)c1ccc(s1)c1cccs1
InChI: InChI=1S/C13H10OS3/c14-8-9-3-4-12(16-9)13-6-5-11(17-13)10-2-1-7-15-10/h1-7,14H,8H2
InChIKey: WAYZWWNNJZMQCQ-UHFFFAOYSA-N
DeepSMILES: OCccccs5)ccccs5)ccccs5
Scaffold Graph/Node/Bond level: c1csc(-c2ccc(-c3cccs3)s2)c1
Scaffold Graph/Node level: C1CSC(C2CCC(C3CCCS3)S2)C1
Scaffold Graph level: C1CCC(C2CCC(C3CCCC3)C2)C1
Functional groups: CO; csc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Bi- and oligothiophenes
Synonymous chemical names:
α-terthienyl-methanol, alpha-terthienylmethanol
External chemical identifiers:
CID:CID_454740; ChEMBL:CHEMBL90170; ZINC:ZINC000006567211; SureChEMBL:SCHEMBL498783; MolPort-035-706-306
Chemical structure download


alpha-Terthienylmethanol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 278.42
Log P RDKit 4.7
Topological polar surface area (Å2) RDKit 20.23
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 13
Number of heavy atoms RDKit 17
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 3
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 12
Number of sp3 hybridized carbon atoms RDKit 1
Shape complexity RDKit 0.08
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 3
Number of aromatic rings RDKit 3
Total number of rings RDKit 3
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 3


alpha-Terthienylmethanol
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 Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.736141


alpha-Terthienylmethanol
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -4.65
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes