Chemoinformaics analysis of Citbismine A
Molecular Weight | 640.645 | nRot | 5 |
Heavy Atom Molecular Weight | 608.389 | nRig | 38 |
Exact Molecular Weight | 640.206 | nRing | 7 |
Solubility: LogS | -4.284 | nHRing | 3 |
Solubility: LogP | 4.758 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 6 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 47 | No. of Aromatic Carbocycles | 4 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 35 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 28 |
No. of Oxygen atom | 10 | No. of Arom Bond | 32 |
nHA | 11 | APOL | 90.0074 |
nHD | 5 | BPOL | 43.0626 |
QED | 0.169 |
Synth | 4.288 |
Natural Product Likeliness | 1.318 |
NR-PPAR-gamma | 0.846 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.726 |
Pgp-sub | 0.621 |
HIA | 0.91 |
CACO-2 | -5.765 |
MDCK | 0.0000157 |
BBB | 0 |
PPB | 0.890241 |
VDSS | 0.457 |
FU | 0.206367 |
CYP1A2-inh | 0.067 |
CYP1A2-sub | 0.986 |
CYP2c19-inh | 0.281 |
CYP2c19-sub | 0.5 |
CYP2c9-inh | 0.808 |
CYP2c9-sub | 0.945 |
CYP2d6-inh | 0.071 |
CYP2d6-sub | 0.244 |
CYP3a4-inh | 0.144 |
CYP3a4-sub | 0.663 |
CL | 1.329 |
T12 | 0.086 |
hERG | 0.007 |
Ames | 0.579 |
ROA | 0.904 |
SkinSen | 0.161 |
Carcinogencity | 0.442 |
EI | 0.681 |
Respiratory | 0.131 |
NR-Aromatase | 0.933 |
Antiviral | Yes |
Prediction | 0.942328 |