Chemoinformaics analysis of 1-[(3S,8R,9S,10R,11S,12S,13S,14S,17S)-3,11,12,14-TETRAHYDROXY-10,13-DIMETHYL-1,2,3,4,7,8,9,11,12,15,16,17-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]ETHANONE
Molecular Weight | 364.482 | nRot | 1 |
Heavy Atom Molecular Weight | 332.226 | nRig | 13 |
Exact Molecular Weight | 364.225 | nRing | 4 |
Solubility: LogS | -2.773 | nHRing | 0 |
Solubility: LogP | 3.316 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 60.4174 |
nHD | 4 | BPOL | 32.9706 |
QED | 0.75 |
Synth | 1.843 |
Natural Product Likeliness | 0.572 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.499 |
Pgp-sub | 0.062 |
HIA | 0.01 |
CACO-2 | -4.819 |
MDCK | 0.0000157 |
BBB | 0.098 |
PPB | 0.976605 |
VDSS | 1.062 |
FU | 0.0165606 |
CYP1A2-inh | 0.98 |
CYP1A2-sub | 0.129 |
CYP2c19-inh | 0.73 |
CYP2c19-sub | 0.07 |
CYP2c9-inh | 0.395 |
CYP2c9-sub | 0.955 |
CYP2d6-inh | 0.634 |
CYP2d6-sub | 0.919 |
CYP3a4-inh | 0.861 |
CYP3a4-sub | 0.252 |
CL | 15.557 |
T12 | 0.924 |
hERG | 0.18 |
Ames | 0.313 |
ROA | 0.169 |
SkinSen | 0.956 |
Carcinogencity | 0.396 |
EI | 0.98 |
Respiratory | 0.583 |
NR-Aromatase | 0.294 |
Antiviral | Yes |
Prediction | 0.548481 |