Chemoinformaics analysis of (3s,4s,5s,6r)-2-[(3r,4s,5s,6r)-2-[[(3s,6s,8r,9r,10r,12r,17s)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2s)-6-methyl-2-[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Molecular Weight | 947.166 | nRot | 12 |
Heavy Atom Molecular Weight | 864.51 | nRig | 39 |
Exact Molecular Weight | 946.55 | nRing | 7 |
Solubility: LogS | -3.402 | nHRing | 3 |
Solubility: LogP | 2.316 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 148 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 66 | No. of Aromatic Carbocycles | 0 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 82 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 48 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 18 | No. of Arom Bond | 0 |
nHA | 18 | APOL | 149.273 |
nHD | 12 | BPOL | 92.679 |
QED | 0.09 |
Synth | 6.503 |
Natural Product Likeliness | 2.463 |
NR-PPAR-gamma | 0.096 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.131 |
HIA | 0.99 |
CACO-2 | -6.017 |
MDCK | 0.000153739 |
BBB | 0.045 |
PPB | 0.735783 |
VDSS | 0.165 |
FU | 0.100963 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.07 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.215 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.013 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.048 |
CYP3a4-inh | 0.018 |
CYP3a4-sub | 0.03 |
CL | 0.396 |
T12 | 0.684 |
hERG | 0.135 |
Ames | 0.058 |
ROA | 0.106 |
SkinSen | 0.458 |
Carcinogencity | 0.01 |
EI | 0.006 |
Respiratory | 0.607 |
NR-Aromatase | 0.739 |
Antiviral | Yes |
Prediction | 0.835376 |