Chemoinformaics analysis of Isotetrandrine
Molecular Weight | 622.762 | nRot | 4 |
Heavy Atom Molecular Weight | 580.426 | nRig | 42 |
Exact Molecular Weight | 622.304 | nRing | 8 |
Solubility: LogS | -5.145 | nHRing | 4 |
Solubility: LogP | 5.994 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 88 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 4 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 6 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 38 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 24 |
No. of Oxygen atom | 6 | No. of Arom Bond | 24 |
nHA | 8 | APOL | 98.4773 |
nHD | 0 | BPOL | 55.9707 |
QED | 0.238 |
Synth | 5.725 |
Natural Product Likeliness | 1.667 |
NR-PPAR-gamma | 0.007 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.192 |
HIA | 0.006 |
CACO-2 | -5.618 |
MDCK | 0.0000247 |
BBB | 0.287 |
PPB | 0.71774 |
VDSS | 0.929 |
FU | 0.135255 |
CYP1A2-inh | 0.041 |
CYP1A2-sub | 0.971 |
CYP2c19-inh | 0.062 |
CYP2c19-sub | 0.981 |
CYP2c9-inh | 0.024 |
CYP2c9-sub | 0.602 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.964 |
CYP3a4-inh | 0.101 |
CYP3a4-sub | 0.962 |
CL | 9.019 |
T12 | 0.18 |
hERG | 0.987 |
Ames | 0.084 |
ROA | 0.216 |
SkinSen | 0.532 |
Carcinogencity | 0.031 |
EI | 0.004 |
Respiratory | 0.511 |
NR-Aromatase | 0.471 |
Antiviral | Yes |
Prediction | 0.887366 |