Chemoinformaics analysis of ROCAGLAMIDE
Molecular Weight | 505.567 | nRot | 6 |
Heavy Atom Molecular Weight | 474.319 | nRig | 27 |
Exact Molecular Weight | 505.21 | nRing | 5 |
Solubility: LogS | -4.9 | nHRing | 1 |
Solubility: LogP | 3.256 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 3 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 31 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 18 |
No. of Oxygen atom | 7 | No. of Arom Bond | 18 |
nHA | 7 | APOL | 75.8146 |
nHD | 2 | BPOL | 40.6214 |
QED | 0.532 |
Synth | 3.987 |
Natural Product Likeliness | 1.243 |
NR-PPAR-gamma | 0.044 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.995 |
Pgp-sub | 0.003 |
HIA | 0.029 |
CACO-2 | -5.143 |
MDCK | 0.0000759 |
BBB | 0.35 |
PPB | 0.874413 |
VDSS | 1.007 |
FU | 0.0837291 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.702 |
CYP2c19-inh | 0.232 |
CYP2c19-sub | 0.949 |
CYP2c9-inh | 0.111 |
CYP2c9-sub | 0.467 |
CYP2d6-inh | 0.047 |
CYP2d6-sub | 0.894 |
CYP3a4-inh | 0.935 |
CYP3a4-sub | 0.914 |
CL | 9.358 |
T12 | 0.038 |
hERG | 0.355 |
Ames | 0.227 |
ROA | 0.876 |
SkinSen | 0.042 |
Carcinogencity | 0.059 |
EI | 0.008 |
Respiratory | 0.634 |
NR-Aromatase | 0.946 |
Antiviral | Yes |
Prediction | 0.902445 |