Chemoinformaics analysis of Precocene I
Molecular Weight | 190.242 | nRot | 1 |
Heavy Atom Molecular Weight | 176.13 | nRig | 11 |
Exact Molecular Weight | 190.099 | nRing | 2 |
Solubility: LogS | -4.061 | nHRing | 1 |
Solubility: LogP | 3.718 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 30.9791 |
nHD | 0 | BPOL | 17.5169 |
QED | 0.678 |
Synth | 2.407 |
Natural Product Likeliness | 1.782 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.988 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.567 |
MDCK | 0.0000211 |
BBB | 0.65 |
PPB | 0.949224 |
VDSS | 2.617 |
FU | 0.0420687 |
CYP1A2-inh | 0.979 |
CYP1A2-sub | 0.944 |
CYP2c19-inh | 0.885 |
CYP2c19-sub | 0.881 |
CYP2c9-inh | 0.471 |
CYP2c9-sub | 0.915 |
CYP2d6-inh | 0.923 |
CYP2d6-sub | 0.914 |
CYP3a4-inh | 0.516 |
CYP3a4-sub | 0.555 |
CL | 7.469 |
T12 | 0.299 |
hERG | 0.055 |
Ames | 0.025 |
ROA | 0.241 |
SkinSen | 0.734 |
Carcinogencity | 0.882 |
EI | 0.916 |
Respiratory | 0.826 |
NR-Aromatase | 0.043 |
Antiviral | No |
Prediction | 0.670803 |