Chemoinformaics analysis of CYMAROL
Molecular Weight | 550.689 | nRot | 5 |
Heavy Atom Molecular Weight | 504.321 | nRig | 31 |
Exact Molecular Weight | 550.314 | nRing | 6 |
Solubility: LogS | -3.098 | nHRing | 2 |
Solubility: LogP | 1.488 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 85 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 87.9905 |
nHD | 4 | BPOL | 53.9595 |
QED | 0.349 |
Synth | 5.476 |
Natural Product Likeliness | 2.716 |
NR-PPAR-gamma | 0.781 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.069 |
Pgp-sub | 0.078 |
HIA | 0.597 |
CACO-2 | -5.48 |
MDCK | 0.000029 |
BBB | 0.532 |
PPB | 0.936036 |
VDSS | 1.169 |
FU | 0.0569677 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.932 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.621 |
CYP2c9-inh | 0.018 |
CYP2c9-sub | 0.102 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.251 |
CYP3a4-inh | 0.17 |
CYP3a4-sub | 0.608 |
CL | 15.441 |
T12 | 0.069 |
hERG | 0.202 |
Ames | 0.06 |
ROA | 0.998 |
SkinSen | 0.223 |
Carcinogencity | 0.731 |
EI | 0.006 |
Respiratory | 0.704 |
NR-Aromatase | 0.907 |
Antiviral | Yes |
Prediction | 0.595403 |