IMPPAT Phytochemical information: 
Formocortal
Formocortal
Summary

SMILES: ClCCOC1=CC2=C(C=O)C[C@@H]3[C@]([C@]2(CC1)C)(F)[C@@H](O)C[C@]1([C@H]3C[C@@H]2[C@]1(OC(O2)(C)C)C(=O)COC(=O)C)C
InChI: InChI=1S/C29H38ClFO8/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,14,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20-,21-,22-,24+,26-,27-,28-,29+/m0/s1
InChIKey: QNXUUBBKHBYRFW-QWAPGEGQSA-N
DeepSMILES: ClCCOC=CC=CC=O))C[C@@H][C@][C@]6CC%10))C))F)[C@@H]O)C[C@][C@H]6C[C@@H][C@]5OCO5)C)C)))C=O)COC=O)C)))))))))C
Scaffold Graph/Node/Bond level: C1=CC2=CCC3C(CCC4C3CC3OCOC34)C2CC1
Scaffold Graph/Node level: C1CCC2C(C1)CCC1C2CCC2C1CC1OCOC12
Scaffold Graph level: C1CCC2C(C1)CCC1C2CCC2C3CCCC3CC21
Functional groups: CCl; CC(C)=O; COC(C)=O; COC(=CC(=C(C=O)C)C)C; CF; CO; CC1(C)OCCO1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Pregnane steroids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Pregnane steroids
Synonymous chemical names:
formocortal, kutkisterol
External chemical identifiers:
CID:CID_289085; ChEMBL:CHEMBL1989587; ChEBI:CHEBI:135834; ZINC:ZINC000004216336; FDASRS:8E21R0Z4M5; SureChEMBL:SCHEMBL4353
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Formocortal
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 569.07
Log P RDKit 3.96
Topological polar surface area (Å2) RDKit 108.36
Number of hydrogen bond acceptors RDKit 8
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 29
Number of heavy atoms RDKit 39
Number of heteroatoms RDKit 10
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 8
Stereochemical complexity RDKit 0.28
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 7
Number of sp3 hybridized carbon atoms RDKit 22
Shape complexity RDKit 0.76
Number of rotatable bonds RDKit 8
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 5
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 5
Number of saturated carbocycles RDKit 2
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
Formocortal
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 3
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.28
Formocortal
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 -7.07
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes