Chemoinformaics analysis of UMZBFWHMYGDVSO-QKRMMFOFSA-
Molecular Weight | 590.669 | nRot | 5 |
Heavy Atom Molecular Weight | 552.365 | nRig | 35 |
Exact Molecular Weight | 590.252 | nRing | 6 |
Solubility: LogS | -4.501 | nHRing | 2 |
Solubility: LogP | 4.018 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 34 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 11 |
No. of Oxygen atom | 9 | No. of Arom Bond | 11 |
nHA | 9 | APOL | 89.3361 |
nHD | 1 | BPOL | 48.5379 |
QED | 0.384 |
Synth | 5.848 |
Natural Product Likeliness | 1.933 |
NR-PPAR-gamma | 0.105 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.002 |
HIA | 0.016 |
CACO-2 | -5.096 |
MDCK | 0.0000414 |
BBB | 0.154 |
PPB | 0.970563 |
VDSS | 3.077 |
FU | 0.0422775 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.161 |
CYP2c19-inh | 0.404 |
CYP2c19-sub | 0.089 |
CYP2c9-inh | 0.606 |
CYP2c9-sub | 0.078 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.147 |
CYP3a4-inh | 0.594 |
CYP3a4-sub | 0.58 |
CL | 12.405 |
T12 | 0.025 |
hERG | 0.087 |
Ames | 0.03 |
ROA | 0.976 |
SkinSen | 0.042 |
Carcinogencity | 0.071 |
EI | 0.005 |
Respiratory | 0.944 |
NR-Aromatase | 0.575 |
Antiviral | Yes |
Prediction | 0.917025 |