Chemoinformaics analysis of (8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-DIHYDROXY-6-METHYL-3-OXOHEPT-4-EN-2-YL]-16-HYDROXY-4,4,9,13,14-PENTAMETHYL-2-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY-8,10,12,15,16,17-HEXAHYDRO-7H-CYCLOPENTA[A]PHENANTHRENE-3,11-DIONE
Molecular Weight | 676.8 | nRot | 7 |
Heavy Atom Molecular Weight | 624.384 | nRig | 1 |
Exact Molecular Weight | 676.346 | nRing | 5 |
Solubility: LogS | -6.716 | nHRing | 1 |
Solubility: LogP | 7.075 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 100 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 48 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 36 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 12 | No. of Arom Bond | 0 |
nHA | 12 | APOL | 104.417 |
nHD | 7 | BPOL | 58.2428 |
QED | 0.328 |
Synth | 2.186 |
Natural Product Likeliness | 0.663 |
NR-PPAR-gamma | 0.086 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.039 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.686 |
MDCK | 0.0000075 |
BBB | 0.336 |
PPB | 0.976586 |
VDSS | 2.831 |
FU | 0.0075392 |
CYP1A2-inh | 0.603 |
CYP1A2-sub | 0.207 |
CYP2c19-inh | 0.644 |
CYP2c19-sub | 0.226 |
CYP2c9-inh | 0.282 |
CYP2c9-sub | 0.963 |
CYP2d6-inh | 0.375 |
CYP2d6-sub | 0.113 |
CYP3a4-inh | 0.369 |
CYP3a4-sub | 0.073 |
CL | 5.453 |
T12 | 0.133 |
hERG | 0.149 |
Ames | 0.007 |
ROA | 0.031 |
SkinSen | 0.955 |
Carcinogencity | 0.072 |
EI | 0.952 |
Respiratory | 0.443 |
NR-Aromatase | 0.07 |
Antiviral | Yes |
Prediction | 0.870493 |