Chemoinformaics analysis of (2S,3R,5S)-2-[(1S)-1-[(3S,6AR,11AS,11BR)-3-HYDROXY-10,11B-DIMETHYL-1,2,3,4,6,6A,11,11A-OCTAHYDROBENZO[A]FLUOREN-9-YL]ETHYL]-5-METHYLPIPERIDIN-3-OL
Molecular Weight | 409.614 | nRot | 2 |
Heavy Atom Molecular Weight | 370.302 | nRig | 26 |
Exact Molecular Weight | 409.298 | nRing | 5 |
Solubility: LogS | -4.656 | nHRing | 1 |
Solubility: LogP | 4.881 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 39 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 27 | No. of Saturated Rings | 2 |
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 | 3 | BPOL | 39.6951 |
QED | 0.626 |
Synth | 4.86 |
Natural Product Likeliness | 2.544 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.007 |
HIA | 0.01 |
CACO-2 | -4.786 |
MDCK | 0.00000606 |
BBB | 0.542 |
PPB | 0.955337 |
VDSS | 2.053 |
FU | 0.0548915 |
CYP1A2-inh | 0.031 |
CYP1A2-sub | 0.799 |
CYP2c19-inh | 0.059 |
CYP2c19-sub | 0.957 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.161 |
CYP2d6-inh | 0.164 |
CYP2d6-sub | 0.89 |
CYP3a4-inh | 0.181 |
CYP3a4-sub | 0.792 |
CL | 13.513 |
T12 | 0.023 |
hERG | 0.151 |
Ames | 0.063 |
ROA | 0.635 |
SkinSen | 0.044 |
Carcinogencity | 0.566 |
EI | 0.006 |
Respiratory | 0.926 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.639624 |