Chemoinformaics analysis of 6-[3,15-DIHYDROXY-4-(HYDROXYMETHYL)-4,10,13,14-TETRAMETHYL-11-OXO-1,2,3,5,6,7,12,15,16,17-DECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]-2-METHYL-4-OXOHEPTANOIC ACID
Molecular Weight | 518.691 | nRot | 7 |
Heavy Atom Molecular Weight | 472.323 | nRig | 1 |
Exact Molecular Weight | 518.324 | nRing | 4 |
Solubility: LogS | -7.514 | nHRing | 0 |
Solubility: LogP | 13.232 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 46 | 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 | 7 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 86.3865 |
nHD | 4 | BPOL | 48.7515 |
QED | 0.076 |
Synth | 1.762 |
Natural Product Likeliness | 0.42 |
NR-PPAR-gamma | 0.122 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -5.452 |
MDCK | 0.00000203 |
BBB | 0.001 |
PPB | 0.978491 |
VDSS | 5.43 |
FU | 0.00545626 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.118 |
CYP2c19-inh | 0.096 |
CYP2c19-sub | 0.042 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.98 |
CYP2d6-inh | 0.159 |
CYP2d6-sub | 0.019 |
CYP3a4-inh | 0.133 |
CYP3a4-sub | 0.008 |
CL | 3.982 |
T12 | 0.008 |
hERG | 0.799 |
Ames | 0.016 |
ROA | 0.005 |
SkinSen | 0.991 |
Carcinogencity | 0.025 |
EI | 0.923 |
Respiratory | 0.883 |
NR-Aromatase | 0.076 |
Antiviral | Yes |
Prediction | 0.67235 |