IMPPAT Phytochemical information: 
Adipedatol

Adipedatol
Summary

SMILES: CC1(O)OC[C@@]23C([C@@H]1CC2)CC[C@@]1(C3CCC2[C@@]1(C)CCC1[C@]2(C)CCCC1(C)C)C
InChI: InChI=1S/C29H48O2/c1-24(2)13-7-14-25(3)21(24)12-16-26(4)22(25)8-9-23-27(26,5)15-10-20-19-11-17-29(20,23)18-31-28(19,6)30/h19-23,30H,7-18H2,1-6H3/t19-,20?,21?,22?,23?,25-,26+,27+,28?,29+/m0/s1
InChIKey: IYQQDCQCRWKPQB-GCTDZDKKSA-N
DeepSMILES: CCO)OC[C@@]C[C@@H]6CC5)))CC[C@@]C6CCC[C@@]6C)CCC[C@]6C)CCCC6C)C))))))))))))))C
Scaffold Graph/Node/Bond level: C1CCC2C(C1)CCC1C2CCC2C1CCC1C3CCC12COC3
Scaffold Graph/Node level: C1CCC2C(C1)CCC1C2CCC2C1CCC1C3CCC12COC3
Scaffold Graph level: C1CCC2C(C1)CCC1C2CCC2C1CCC1C3CCCC12CC3
Functional groups: COC(C)(O)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Naphthopyrans
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Hopane and Moretane triterpenoids
Synonymous chemical names:
adipedatol
External chemical identifiers:
CID:CID_12127456
Chemical structure download


Adipedatol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 428.7
Log P RDKit 7.2
Topological polar surface area (Å2) RDKit 29.46
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 29
Number of heavy atoms RDKit 31
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 10
Stereochemical complexity RDKit 0.34
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 29
Shape complexity RDKit 1
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 5
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 6
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 6
Number of saturated carbocycles RDKit 5
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 6
Number of Smallest Set of Smallest Rings (SSSR) RDKit 6


Adipedatol
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 2
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.44


Adipedatol
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -2.87
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