Chemoinformaics analysis of Grandinin
Molecular Weight | 1066.75 | nRot | 2 |
Heavy Atom Molecular Weight | 1032.48 | nRig | 64 |
Exact Molecular Weight | 1066.11 | nRing | 11 |
Solubility: LogS | -2.781 | nHRing | 6 |
Solubility: LogP | 0.896 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 5 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 110 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 76 | No. of Aromatic Carbocycles | 5 |
nHetero | 30 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 6 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 46 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 30 |
No. of Oxygen atom | 30 | No. of Arom Bond | 30 |
nHA | 30 | APOL | 123.551 |
nHD | 19 | BPOL | 48.865 |
QED | 0.058 |
Synth | 7.908 |
Natural Product Likeliness | 1.178 |
NR-PPAR-gamma | 0.005 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.245 |
Pgp-sub | 0.001 |
HIA | 1 |
CACO-2 | -7.182 |
MDCK | 0.00000256 |
BBB | 0 |
PPB | 0.819238 |
VDSS | 0.406 |
FU | 0.727495 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.001 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.018 |
CYP2c9-inh | 0.038 |
CYP2c9-sub | 0.01 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.046 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0.001 |
CL | 6.299 |
T12 | 0.809 |
hERG | 0.004 |
Ames | 0.063 |
ROA | 0 |
SkinSen | 0.895 |
Carcinogencity | 0.001 |
EI | 0.885 |
Respiratory | 0 |
NR-Aromatase | 0.069 |
Antiviral | Yes |
Prediction | 0.68277 |