Chemoinformaics analysis of Clerodone
Molecular Weight | 426.729 | nRot | 1 |
Heavy Atom Molecular Weight | 376.329 | nRig | 26 |
Exact Molecular Weight | 426.386 | nRing | 5 |
Solubility: LogS | -6.807 | nHRing | 0 |
Solubility: LogP | 7.656 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 84.2417 |
nHD | 0 | BPOL | 51.0284 |
QED | 0.412 |
Synth | 4.746 |
Natural Product Likeliness | 2.754 |
NR-PPAR-gamma | 0.015 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.178 |
Pgp-sub | 0 |
HIA | 0.009 |
CACO-2 | -5.014 |
MDCK | 0.00000761 |
BBB | 0.449 |
PPB | 0.957958 |
VDSS | 1.454 |
FU | 0.0185961 |
CYP1A2-inh | 0.027 |
CYP1A2-sub | 0.432 |
CYP2c19-inh | 0.085 |
CYP2c19-sub | 0.962 |
CYP2c9-inh | 0.1 |
CYP2c9-sub | 0.22 |
CYP2d6-inh | 0.069 |
CYP2d6-sub | 0.313 |
CYP3a4-inh | 0.359 |
CYP3a4-sub | 0.76 |
CL | 6.635 |
T12 | 0.053 |
hERG | 0.49 |
Ames | 0.01 |
ROA | 0.577 |
SkinSen | 0.612 |
Carcinogencity | 0.035 |
EI | 0.237 |
Respiratory | 0.956 |
NR-Aromatase | 0.209 |
Antiviral | No |
Prediction | 0.731711 |