Chemoinformaics analysis of ROTUNDENOL
Molecular Weight | 220.356 | nRot | 0 |
Heavy Atom Molecular Weight | 196.164 | nRig | 15 |
Exact Molecular Weight | 220.183 | nRing | 4 |
Solubility: LogS | -4.136 | nHRing | 0 |
Solubility: LogP | 3.456 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | 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 | 41.855 |
nHD | 1 | BPOL | 24.077 |
QED | 0.62 |
Synth | 5.008 |
Natural Product Likeliness | 3.081 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.007 |
CACO-2 | -4.676 |
MDCK | 0.0000234 |
BBB | 0.912 |
PPB | 0.783032 |
VDSS | 1.123 |
FU | 0.132379 |
CYP1A2-inh | 0.281 |
CYP1A2-sub | 0.717 |
CYP2c19-inh | 0.048 |
CYP2c19-sub | 0.842 |
CYP2c9-inh | 0.198 |
CYP2c9-sub | 0.295 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.76 |
CYP3a4-inh | 0.109 |
CYP3a4-sub | 0.299 |
CL | 10.556 |
T12 | 0.063 |
hERG | 0.058 |
Ames | 0.016 |
ROA | 0.262 |
SkinSen | 0.174 |
Carcinogencity | 0.119 |
EI | 0.045 |
Respiratory | 0.938 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.897709 |