Chemoinformaics analysis of (E)-2-METHYL-6-(4,4,10,13,14-PENTAMETHYL-3-OXO-1,2,5,6,7,11,12,15,16,17-DECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL)HEPT-2-ENOIC ACID
Molecular Weight | 454.695 | nRot | 5 |
Heavy Atom Molecular Weight | 408.327 | nRig | 14 |
Exact Molecular Weight | 454.345 | nRing | 4 |
Solubility: LogS | -0.283 | nHRing | 0 |
Solubility: LogP | -2.206 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | 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 | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 83.1785 |
nHD | 1 | BPOL | 47.8835 |
QED | 0.335 |
Synth | 4.958 |
Natural Product Likeliness | 2.279 |
NR-PPAR-gamma | 0.03 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.287 |
HIA | 0.97 |
CACO-2 | -5.93 |
MDCK | 0.000305557 |
BBB | 0.369 |
PPB | 0.109883 |
VDSS | 0.347 |
FU | 0.76814 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.099 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.076 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.086 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.096 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.013 |
CL | 1.893 |
T12 | 0.641 |
hERG | 0.005 |
Ames | 0.381 |
ROA | 0.709 |
SkinSen | 0.043 |
Carcinogencity | 0.375 |
EI | 0.009 |
Respiratory | 0.971 |
NR-Aromatase | 0.042 |
Antiviral | Yes |
Prediction | 0.663292 |