Chemoinformaics analysis of Dehydrocycloatalantin
Molecular Weight | 466.486 | nRot | 1 |
Heavy Atom Molecular Weight | 440.278 | nRig | 35 |
Exact Molecular Weight | 466.163 | nRing | 7 |
Solubility: LogS | -4.904 | nHRing | 4 |
Solubility: LogP | 1.92 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 26 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 8 | No. of Arom Bond | 5 |
nHA | 8 | APOL | 67.1726 |
nHD | 0 | BPOL | 36.4994 |
QED | 0.269 |
Synth | 5.914 |
Natural Product Likeliness | 2.827 |
NR-PPAR-gamma | 0.612 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.982 |
Pgp-sub | 0 |
HIA | 0.02 |
CACO-2 | -5.393 |
MDCK | 0.0000184 |
BBB | 0.257 |
PPB | 0.766527 |
VDSS | 1.218 |
FU | 0.214787 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.967 |
CYP2c19-inh | 0.178 |
CYP2c19-sub | 0.707 |
CYP2c9-inh | 0.359 |
CYP2c9-sub | 0.016 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.055 |
CYP3a4-inh | 0.766 |
CYP3a4-sub | 0.848 |
CL | 6.978 |
T12 | 0.179 |
hERG | 0.032 |
Ames | 0.355 |
ROA | 0.983 |
SkinSen | 0.101 |
Carcinogencity | 0.953 |
EI | 0.02 |
Respiratory | 0.963 |
NR-Aromatase | 0.786 |
Antiviral | Yes |
Prediction | 0.79625 |