Chemoinformaics analysis of Chiratenol
Molecular Weight | 412.702 | nRot | 0 |
Heavy Atom Molecular Weight | 364.318 | nRig | 26 |
Exact Molecular Weight | 412.371 | nRing | 5 |
Solubility: LogS | -5.637 | nHRing | 0 |
Solubility: LogP | 6.994 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 78 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 81.2381 |
nHD | 1 | BPOL | 48.1539 |
QED | 0.403 |
Synth | 4.651 |
Natural Product Likeliness | 2.815 |
NR-PPAR-gamma | 0.068 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.377 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.911 |
MDCK | 0.00000863 |
BBB | 0.439 |
PPB | 0.991938 |
VDSS | 1.575 |
FU | 0.0184119 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.346 |
CYP2c19-inh | 0.069 |
CYP2c19-sub | 0.963 |
CYP2c9-inh | 0.089 |
CYP2c9-sub | 0.355 |
CYP2d6-inh | 0.063 |
CYP2d6-sub | 0.751 |
CYP3a4-inh | 0.159 |
CYP3a4-sub | 0.271 |
CL | 17.834 |
T12 | 0.013 |
hERG | 0.003 |
Ames | 0.012 |
ROA | 0.126 |
SkinSen | 0.171 |
Carcinogencity | 0.035 |
EI | 0.485 |
Respiratory | 0.938 |
NR-Aromatase | 0.518 |
Antiviral | No |
Prediction | 0.591361 |