Chemoinformaics analysis of CALOMELANOL D
Molecular Weight | 416.385 | nRot | 2 |
Heavy Atom Molecular Weight | 400.257 | nRig | 30 |
Exact Molecular Weight | 416.09 | nRing | 5 |
Solubility: LogS | -3.901 | nHRing | 2 |
Solubility: LogP | 2.958 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 3 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 22 |
No. of Oxygen atom | 7 | No. of Arom Bond | 23 |
nHA | 7 | APOL | 56.3627 |
nHD | 3 | BPOL | 21.2593 |
QED | 0.427 |
Synth | 3.542 |
Natural Product Likeliness | 0.999 |
NR-PPAR-gamma | 0.894 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.052 |
Pgp-sub | 0.138 |
HIA | 0.011 |
CACO-2 | -4.949 |
MDCK | 0.00000819 |
BBB | 0.022 |
PPB | 0.987097 |
VDSS | 0.428 |
FU | 0.0132379 |
CYP1A2-inh | 0.208 |
CYP1A2-sub | 0.127 |
CYP2c19-inh | 0.418 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.87 |
CYP2c9-sub | 0.961 |
CYP2d6-inh | 0.694 |
CYP2d6-sub | 0.26 |
CYP3a4-inh | 0.367 |
CYP3a4-sub | 0.387 |
CL | 2.987 |
T12 | 0.35 |
hERG | 0.129 |
Ames | 0.047 |
ROA | 0.755 |
SkinSen | 0.613 |
Carcinogencity | 0.036 |
EI | 0.491 |
Respiratory | 0.141 |
NR-Aromatase | 0.918 |
Antiviral | Yes |
Prediction | 0.735518 |