Chemoinformaics analysis of (8S,9R,10R,13R,14S,16R,17R)-2,16-DIHYDROXY-4,4,9,13,14-PENTAMETHYL-17-[(2R)-2,5,6-TRIHYDROXY-6-METHYL-3-OXOHEPTAN-2-YL]-8,10,12,15,16,17-HEXAHYDRO-7H-CYCLOPENTA[A]PHENANTHRENE-3,11-DIONE
Molecular Weight | 532.674 | nRot | 5 |
Heavy Atom Molecular Weight | 488.322 | nRig | 1 |
Exact Molecular Weight | 532.304 | nRing | 4 |
Solubility: LogS | -1.605 | nHRing | 0 |
Solubility: LogP | 2.335 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 85.8549 |
nHD | 5 | BPOL | 46.7451 |
QED | 0.631 |
Synth | 2.292 |
Natural Product Likeliness | 1.077 |
NR-PPAR-gamma | 0.078 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.002 |
HIA | 0.008 |
CACO-2 | -4.516 |
MDCK | 0.0000289 |
BBB | 0.978 |
PPB | 0.821634 |
VDSS | 0.373 |
FU | 0.229949 |
CYP1A2-inh | 0.046 |
CYP1A2-sub | 0.616 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.688 |
CYP2c9-inh | 0.015 |
CYP2c9-sub | 0.898 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.226 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.056 |
CL | 4.572 |
T12 | 0.808 |
hERG | 0.011 |
Ames | 0.005 |
ROA | 0.226 |
SkinSen | 0.256 |
Carcinogencity | 0.064 |
EI | 0.993 |
Respiratory | 0.14 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.797364 |