Chemoinformaics analysis of Sylvatine
Molecular Weight | 383.532 | nRot | 12 |
Heavy Atom Molecular Weight | 350.268 | nRig | 14 |
Exact Molecular Weight | 383.246 | nRing | 2 |
Solubility: LogS | -5.176 | nHRing | 1 |
Solubility: LogP | 5.872 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 33 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 65.5902 |
nHD | 1 | BPOL | 38.0158 |
QED | 0.219 |
Synth | 2.661 |
Natural Product Likeliness | 0.74 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.992 |
Pgp-sub | 0.004 |
HIA | 0.003 |
CACO-2 | -4.814 |
MDCK | 0.0000253 |
BBB | 0.135 |
PPB | 0.998457 |
VDSS | 0.908 |
FU | 0.0110162 |
CYP1A2-inh | 0.884 |
CYP1A2-sub | 0.154 |
CYP2c19-inh | 0.947 |
CYP2c19-sub | 0.3 |
CYP2c9-inh | 0.874 |
CYP2c9-sub | 0.939 |
CYP2d6-inh | 0.952 |
CYP2d6-sub | 0.709 |
CYP3a4-inh | 0.948 |
CYP3a4-sub | 0.14 |
CL | 8.397 |
T12 | 0.283 |
hERG | 0.447 |
Ames | 0.014 |
ROA | 0.005 |
SkinSen | 0.949 |
Carcinogencity | 0.401 |
EI | 0.131 |
Respiratory | 0.948 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.711714 |