Chemoinformaics analysis of Colubrinol
Molecular Weight | 736.259 | nRot | 6 |
Heavy Atom Molecular Weight | 685.859 | nRig | 33 |
Exact Molecular Weight | 735.313 | nRing | 4 |
Solubility: LogS | -4.352 | nHRing | 3 |
Solubility: LogP | 2.75 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 101 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 51 | No. of Aromatic Carbocycles | 1 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 36 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 6 |
No. of Oxygen atom | 11 | No. of Arom Bond | 6 |
nHA | 11 | APOL | 107.762 |
nHD | 3 | BPOL | 66.8123 |
QED | 0.287 |
Synth | 6.95 |
Natural Product Likeliness | 2.045 |
NR-PPAR-gamma | 0.672 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.994 |
Pgp-sub | 0.998 |
HIA | 0.047 |
CACO-2 | -5.289 |
MDCK | 0.0000461 |
BBB | 0.167 |
PPB | 0.691719 |
VDSS | 0.694 |
FU | 0.191227 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.114 |
CYP2c19-inh | 0.025 |
CYP2c19-sub | 0.84 |
CYP2c9-inh | 0.025 |
CYP2c9-sub | 0.052 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.188 |
CYP3a4-inh | 0.448 |
CYP3a4-sub | 0.928 |
CL | 6.63 |
T12 | 0.16 |
hERG | 0.094 |
Ames | 0.014 |
ROA | 0.29 |
SkinSen | 0.122 |
Carcinogencity | 0.017 |
EI | 0.005 |
Respiratory | 0.351 |
NR-Aromatase | 0.557 |
Antiviral | Yes |
Prediction | 0.875558 |