Chemoinformaics analysis of Precocene II
Molecular Weight | 220.268 | nRot | 2 |
Heavy Atom Molecular Weight | 204.14 | nRig | 11 |
Exact Molecular Weight | 220.11 | nRing | 2 |
Solubility: LogS | -3.801 | nHRing | 1 |
Solubility: LogP | 3.298 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 34.7847 |
nHD | 0 | BPOL | 21.2593 |
QED | 0.767 |
Synth | 2.415 |
Natural Product Likeliness | 1.918 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.995 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.644 |
MDCK | 0.0000209 |
BBB | 0.738 |
PPB | 0.914943 |
VDSS | 2 |
FU | 0.0997224 |
CYP1A2-inh | 0.947 |
CYP1A2-sub | 0.915 |
CYP2c19-inh | 0.527 |
CYP2c19-sub | 0.897 |
CYP2c9-inh | 0.156 |
CYP2c9-sub | 0.837 |
CYP2d6-inh | 0.729 |
CYP2d6-sub | 0.902 |
CYP3a4-inh | 0.25 |
CYP3a4-sub | 0.666 |
CL | 8.155 |
T12 | 0.611 |
hERG | 0.036 |
Ames | 0.034 |
ROA | 0.14 |
SkinSen | 0.424 |
Carcinogencity | 0.844 |
EI | 0.383 |
Respiratory | 0.724 |
NR-Aromatase | 0.499 |
Antiviral | No |
Prediction | 0.570487 |