Chemoinformaics analysis of 9-METHOXYCAMPTOTHECIN
Molecular Weight | 378.384 | nRot | 2 |
Heavy Atom Molecular Weight | 360.24 | nRig | 27 |
Exact Molecular Weight | 378.122 | nRing | 5 |
Solubility: LogS | -4.761 | nHRing | 4 |
Solubility: LogP | 2.2 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 16 |
No. of Oxygen atom | 5 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 53.2823 |
nHD | 1 | BPOL | 26.1157 |
QED | 0.537 |
Synth | 3.225 |
Natural Product Likeliness | 0.942 |
NR-PPAR-gamma | 0.868 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.019 |
Pgp-sub | 0.042 |
HIA | 0.007 |
CACO-2 | -4.962 |
MDCK | 0.0000177 |
BBB | 0.445 |
PPB | 0.887043 |
VDSS | 0.851 |
FU | 0.0458658 |
CYP1A2-inh | 0.904 |
CYP1A2-sub | 0.955 |
CYP2c19-inh | 0.585 |
CYP2c19-sub | 0.546 |
CYP2c9-inh | 0.571 |
CYP2c9-sub | 0.508 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.609 |
CYP3a4-inh | 0.648 |
CYP3a4-sub | 0.465 |
CL | 8.853 |
T12 | 0.295 |
hERG | 0.205 |
Ames | 0.868 |
ROA | 0.751 |
SkinSen | 0.034 |
Carcinogencity | 0.798 |
EI | 0.015 |
Respiratory | 0.097 |
NR-Aromatase | 0.943 |
Antiviral | Yes |
Prediction | 0.729337 |