Chemoinformaics analysis of Obtusifolin
Molecular Weight | 284.267 | nRot | 1 |
Heavy Atom Molecular Weight | 272.171 | nRig | 18 |
Exact Molecular Weight | 284.068 | nRing | 3 |
Solubility: LogS | -4.805 | nHRing | 0 |
Solubility: LogP | 3.544 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 38.7315 |
nHD | 2 | BPOL | 15.5105 |
QED | 0.715 |
Synth | 2.38 |
Natural Product Likeliness | 1.473 |
NR-PPAR-gamma | 0.919 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.253 |
Pgp-sub | 0.001 |
HIA | 0.023 |
CACO-2 | -4.992 |
MDCK | 0.0000157 |
BBB | 0.07 |
PPB | 0.998064 |
VDSS | 0.368 |
FU | 0.0137939 |
CYP1A2-inh | 0.925 |
CYP1A2-sub | 0.868 |
CYP2c19-inh | 0.158 |
CYP2c19-sub | 0.07 |
CYP2c9-inh | 0.657 |
CYP2c9-sub | 0.361 |
CYP2d6-inh | 0.193 |
CYP2d6-sub | 0.212 |
CYP3a4-inh | 0.533 |
CYP3a4-sub | 0.196 |
CL | 7.316 |
T12 | 0.17 |
hERG | 0.02 |
Ames | 0.88 |
ROA | 0.424 |
SkinSen | 0.254 |
Carcinogencity | 0.887 |
EI | 0.959 |
Respiratory | 0.09 |
NR-Aromatase | 0.635 |
Antiviral | Yes |
Prediction | 0.810567 |