Chemoinformaics analysis of 2-[(1R)-1-[(3S,8S,9S,10R,13S,14S,17R)-3-HYDROXY-10,13-DIMETHYL-2,3,4,7,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]ETHYL]-5-METHYLPYRIDIN-3-OL
Molecular Weight | 409.614 | nRot | 2 |
Heavy Atom Molecular Weight | 370.302 | nRig | 14 |
Exact Molecular Weight | 409.298 | nRing | 5 |
Solubility: LogS | -6.606 | nHRing | 1 |
Solubility: LogP | 5.175 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 39 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 73.7989 |
nHD | 2 | BPOL | 40.2651 |
QED | 0.513 |
Synth | 5.258 |
Natural Product Likeliness | 3.052 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.658 |
MDCK | 0.0000125 |
BBB | 0.816 |
PPB | 0.893462 |
VDSS | 3.018 |
FU | 0.114973 |
CYP1A2-inh | 0.277 |
CYP1A2-sub | 0.817 |
CYP2c19-inh | 0.292 |
CYP2c19-sub | 0.951 |
CYP2c9-inh | 0.315 |
CYP2c9-sub | 0.719 |
CYP2d6-inh | 0.031 |
CYP2d6-sub | 0.831 |
CYP3a4-inh | 0.245 |
CYP3a4-sub | 0.405 |
CL | 11.093 |
T12 | 0.029 |
hERG | 0.025 |
Ames | 0.03 |
ROA | 0.197 |
SkinSen | 0.253 |
Carcinogencity | 0.072 |
EI | 0.311 |
Respiratory | 0.861 |
NR-Aromatase | 0.105 |
Antiviral | No |
Prediction | 0.612347 |