Chemoinformaics analysis of ISOIMPERATORIN
Molecular Weight | 270.284 | nRot | 3 |
Heavy Atom Molecular Weight | 256.172 | nRig | 17 |
Exact Molecular Weight | 270.089 | nRing | 3 |
Solubility: LogS | -4.885 | nHRing | 2 |
Solubility: LogP | 4.439 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | 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 | 13 |
No. of Oxygen atom | 4 | No. of Arom Bond | 15 |
nHA | 4 | APOL | 39.2631 |
nHD | 0 | BPOL | 20.1209 |
QED | 0.535 |
Synth | 2.674 |
Natural Product Likeliness | 1.427 |
NR-PPAR-gamma | 0.016 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.038 |
Pgp-sub | 0.558 |
HIA | 0.006 |
CACO-2 | -4.761 |
MDCK | 0.0000206 |
BBB | 0.01 |
PPB | 0.839809 |
VDSS | 0.978 |
FU | 0.107043 |
CYP1A2-inh | 0.986 |
CYP1A2-sub | 0.522 |
CYP2c19-inh | 0.946 |
CYP2c19-sub | 0.095 |
CYP2c9-inh | 0.623 |
CYP2c9-sub | 0.843 |
CYP2d6-inh | 0.742 |
CYP2d6-sub | 0.77 |
CYP3a4-inh | 0.644 |
CYP3a4-sub | 0.202 |
CL | 13.699 |
T12 | 0.18 |
hERG | 0.08 |
Ames | 0.069 |
ROA | 0.115 |
SkinSen | 0.144 |
Carcinogencity | 0.59 |
EI | 0.713 |
Respiratory | 0.533 |
NR-Aromatase | 0.094 |
Antiviral | Yes |
Prediction | 0.76183 |