Chemoinformaics analysis of (2S)-6-METHYL-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-PENTAMETHYL-3-OXO-1,2,5,6,7,11,12,15,16,17-DECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]HEPT-5-ENOIC ACID
Molecular Weight | 454.695 | nRot | 5 |
Heavy Atom Molecular Weight | 408.327 | nRig | 3 |
Exact Molecular Weight | 454.345 | nRing | 4 |
Solubility: LogS | -5.079 | nHRing | 0 |
Solubility: LogP | 5.442 | 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 | 0.19 |
Synth | 2.577 |
Natural Product Likeliness | 0.967 |
NR-PPAR-gamma | 0.432 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.104 |
Pgp-sub | 0.005 |
HIA | 0.012 |
CACO-2 | -4.802 |
MDCK | 0.0000182 |
BBB | 0.972 |
PPB | 0.94006 |
VDSS | 0.384 |
FU | 0.0173291 |
CYP1A2-inh | 0.516 |
CYP1A2-sub | 0.565 |
CYP2c19-inh | 0.495 |
CYP2c19-sub | 0.594 |
CYP2c9-inh | 0.449 |
CYP2c9-sub | 0.89 |
CYP2d6-inh | 0.028 |
CYP2d6-sub | 0.126 |
CYP3a4-inh | 0.903 |
CYP3a4-sub | 0.137 |
CL | 7.492 |
T12 | 0.763 |
hERG | 0.132 |
Ames | 0.006 |
ROA | 0.006 |
SkinSen | 0.973 |
Carcinogencity | 0.209 |
EI | 0.861 |
Respiratory | 0.933 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.711477 |