Chemoinformaics analysis of (1S,3R,4R,7S,8S,11S,12R,15R,16S,17R)-7-[(1S)-1-[(2R)-4,5-DIMETHYL-6-OXO-2,3-DIHYDROPYRAN-2-YL]-1-HYDROXYETHYL]-4,7,16,17-TETRAHYDROXY-8,12-DIMETHYL-18-OXAPENTACYCLO[13.2.1.03,11.04,8.012,17]OCTADECAN-13-ONE
Molecular Weight | 520.619 | nRot | 2 |
Heavy Atom Molecular Weight | 480.299 | nRig | 30 |
Exact Molecular Weight | 520.267 | nRing | 6 |
Solubility: LogS | -2.898 | nHRing | 2 |
Solubility: LogP | 1.203 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 77 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 28 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 80.6497 |
nHD | 5 | BPOL | 45.3363 |
QED | 0.335 |
Synth | 6.442 |
Natural Product Likeliness | 3.191 |
NR-PPAR-gamma | 0.733 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.199 |
Pgp-sub | 0.945 |
HIA | 0.738 |
CACO-2 | -5.277 |
MDCK | 0.0000134 |
BBB | 0.999 |
PPB | 0.390462 |
VDSS | 0.638 |
FU | 0.343526 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.668 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.794 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.089 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.115 |
CYP3a4-inh | 0.227 |
CYP3a4-sub | 0.89 |
CL | 3.271 |
T12 | 0.08 |
hERG | 0.046 |
Ames | 0.078 |
ROA | 0.935 |
SkinSen | 0.026 |
Carcinogencity | 0.102 |
EI | 0.006 |
Respiratory | 0.508 |
NR-Aromatase | 0.897 |
Antiviral | Yes |
Prediction | 0.770988 |