Chemoinformaics analysis of vitri A
Molecular Weight | 3172.78 | nRot | 43 |
Heavy Atom Molecular Weight | 2960.09 | nRig | 150 |
Exact Molecular Weight | 3170.39 | nRing | 9 |
Solubility: LogS | 0.659 | nHRing | 7 |
Solubility: LogP | -2.92 | No. of Aliphatic Rings | 6 |
Acid Count | 2 | No. of Aromatic Rings | 3 |
Base Count | 6 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 428 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 217 | No. of Aromatic Carbocycles | 2 |
nHetero | 83 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 4 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 211 | No. of Saturated Hetero Cycles | 6 |
No. of Carbon atom | 134 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 37 | No. of Arom Atom | 15 |
No. of Oxygen atom | 40 | No. of Arom Bond | 16 |
nHA | 48 | APOL | 454.653 |
nHD | 43 | BPOL | 263.933 |
QED | 0.008 |
Synth | 9.759 |
Natural Product Likeliness | 0.664 |
NR-PPAR-gamma | 0.051 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 1 |
HIA | 1 |
CACO-2 | -8.473 |
MDCK | 0.000000141 |
BBB | 0.001 |
PPB | 0.163683 |
VDSS | 0.065 |
FU | 0.235881 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.002 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.002 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0 |
CYP3a4-inh | 0 |
CYP3a4-sub | 0 |
CL | -3.132 |
T12 | 0.879 |
hERG | 0 |
Ames | 0 |
ROA | 0.99 |
SkinSen | 0.001 |
Carcinogencity | 0 |
EI | 0 |
Respiratory | 0 |
NR-Aromatase | 0 |
Antiviral | Yes |
Prediction | 0.874624 |