Chemoinformaics analysis of METHYL (4AR,10AS)-5,6-DIACETYLOXY-1,1-DIMETHYL-7-PROPAN-2-YL-2,3,4,9,10,10A-HEXAHYDROPHENANTHRENE-4A-CARBOXYLATE
Molecular Weight | 430.541 | nRot | 4 |
Heavy Atom Molecular Weight | 396.269 | nRig | 18 |
Exact Molecular Weight | 430.236 | nRing | 3 |
Solubility: LogS | -3.66 | nHRing | 0 |
Solubility: LogP | 3.612 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 65 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 69.233 |
nHD | 0 | BPOL | 41.921 |
QED | 0.708 |
Synth | 1.872 |
Natural Product Likeliness | 0.743 |
NR-PPAR-gamma | 0.149 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.934 |
HIA | 0.008 |
CACO-2 | -4.731 |
MDCK | 0.0000141 |
BBB | 0.083 |
PPB | 0.973837 |
VDSS | 0.444 |
FU | 0.0283704 |
CYP1A2-inh | 0.986 |
CYP1A2-sub | 0.427 |
CYP2c19-inh | 0.874 |
CYP2c19-sub | 0.069 |
CYP2c9-inh | 0.513 |
CYP2c9-sub | 0.933 |
CYP2d6-inh | 0.668 |
CYP2d6-sub | 0.89 |
CYP3a4-inh | 0.288 |
CYP3a4-sub | 0.173 |
CL | 5.049 |
T12 | 0.491 |
hERG | 0.091 |
Ames | 0.383 |
ROA | 0.383 |
SkinSen | 0.76 |
Carcinogencity | 0.642 |
EI | 0.961 |
Respiratory | 0.364 |
NR-Aromatase | 0.883 |
Antiviral | Yes |
Prediction | 0.765795 |