Chemoinformaics analysis of Cryptomerin A
Molecular Weight | 552.491 | nRot | 5 |
Heavy Atom Molecular Weight | 532.331 | nRig | 36 |
Exact Molecular Weight | 552.106 | nRing | 6 |
Solubility: LogS | -4.195 | nHRing | 2 |
Solubility: LogP | 6.08 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 6 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 4 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 31 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 32 |
No. of Oxygen atom | 10 | No. of Arom Bond | 34 |
nHA | 10 | APOL | 73.1259 |
nHD | 4 | BPOL | 28.7441 |
QED | 0.204 |
Synth | 2.901 |
Natural Product Likeliness | 0.919 |
NR-PPAR-gamma | 0.988 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.978 |
Pgp-sub | 0.151 |
HIA | 0.043 |
CACO-2 | -5.066 |
MDCK | 0.0000144 |
BBB | 0.001 |
PPB | 0.996802 |
VDSS | 0.409 |
FU | 0.0747471 |
CYP1A2-inh | 0.76 |
CYP1A2-sub | 0.187 |
CYP2c19-inh | 0.816 |
CYP2c19-sub | 0.045 |
CYP2c9-inh | 0.657 |
CYP2c9-sub | 0.939 |
CYP2d6-inh | 0.085 |
CYP2d6-sub | 0.884 |
CYP3a4-inh | 0.227 |
CYP3a4-sub | 0.119 |
CL | 2.88 |
T12 | 0.359 |
hERG | 0.118 |
Ames | 0.283 |
ROA | 0.384 |
SkinSen | 0.95 |
Carcinogencity | 0.137 |
EI | 0.882 |
Respiratory | 0.238 |
NR-Aromatase | 0.967 |
Antiviral | Yes |
Prediction | 0.668182 |