Chemoinformaics analysis of Crobarbatine
Molecular Weight | 295.335 | nRot | 0 |
Heavy Atom Molecular Weight | 274.167 | nRig | 20 |
Exact Molecular Weight | 295.142 | nRing | 3 |
Solubility: LogS | -2.205 | nHRing | 3 |
Solubility: LogP | 1.033 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 44.1627 |
nHD | 1 | BPOL | 27.9853 |
QED | 0.51 |
Synth | 4.841 |
Natural Product Likeliness | 2.71 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.028 |
Pgp-sub | 0.01 |
HIA | 0.01 |
CACO-2 | -4.91 |
MDCK | 0.000121027 |
BBB | 0.961 |
PPB | 0.394683 |
VDSS | 1.425 |
FU | 0.691569 |
CYP1A2-inh | 0.07 |
CYP1A2-sub | 0.068 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.142 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.095 |
CYP2d6-inh | 0.119 |
CYP2d6-sub | 0.29 |
CYP3a4-inh | 0.118 |
CYP3a4-sub | 0.268 |
CL | 6.026 |
T12 | 0.836 |
hERG | 0.021 |
Ames | 0.018 |
ROA | 0.241 |
SkinSen | 0.123 |
Carcinogencity | 0.959 |
EI | 0.093 |
Respiratory | 0.647 |
NR-Aromatase | 0.032 |
Antiviral | Yes |
Prediction | 0.90264 |