Chemoinformaics analysis of PICRISIDE C
Molecular Weight | 410.463 | nRot | 3 |
Heavy Atom Molecular Weight | 380.223 | nRig | 22 |
Exact Molecular Weight | 410.194 | nRing | 3 |
Solubility: LogS | -2.53 | nHRing | 2 |
Solubility: LogP | 0.424 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 21 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 61.4898 |
nHD | 4 | BPOL | 36.1722 |
QED | 0.298 |
Synth | 5.125 |
Natural Product Likeliness | 3.131 |
NR-PPAR-gamma | 0.723 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.004 |
HIA | 0.928 |
CACO-2 | -5.296 |
MDCK | 0.000217884 |
BBB | 0.284 |
PPB | 0.73147 |
VDSS | 0.978 |
FU | 0.145715 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.069 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.234 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.263 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.19 |
CYP3a4-inh | 0.018 |
CYP3a4-sub | 0.217 |
CL | 2.138 |
T12 | 0.179 |
hERG | 0.004 |
Ames | 0.4 |
ROA | 0.482 |
SkinSen | 0.053 |
Carcinogencity | 0.532 |
EI | 0.007 |
Respiratory | 0.735 |
NR-Aromatase | 0.328 |
Antiviral | No |
Prediction | 0.532427 |