Chemoinformaics analysis of [(1R,9R,10R,12R,19S,20R)-20-METHYL-8,16-DIAZAHEXACYCLO[10.6.1.19,12.01,9.02,7.016,19]ICOSA-2,4,6,13-TETRAEN-10-YL]METHANOL
Molecular Weight | 308.425 | nRot | 1 |
Heavy Atom Molecular Weight | 284.233 | nRig | 25 |
Exact Molecular Weight | 308.189 | nRing | 6 |
Solubility: LogS | -3.405 | nHRing | 3 |
Solubility: LogP | 2.066 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 52.405 |
nHD | 2 | BPOL | 26.357 |
QED | 0.782 |
Synth | 6.42 |
Natural Product Likeliness | 2.53 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.361 |
HIA | 0.013 |
CACO-2 | -4.698 |
MDCK | 0.0000235 |
BBB | 0.987 |
PPB | 0.561178 |
VDSS | 0.864 |
FU | 0.471414 |
CYP1A2-inh | 0.069 |
CYP1A2-sub | 0.737 |
CYP2c19-inh | 0.211 |
CYP2c19-sub | 0.842 |
CYP2c9-inh | 0.268 |
CYP2c9-sub | 0.306 |
CYP2d6-inh | 0.946 |
CYP2d6-sub | 0.857 |
CYP3a4-inh | 0.788 |
CYP3a4-sub | 0.589 |
CL | 12.725 |
T12 | 0.177 |
hERG | 0.032 |
Ames | 0.153 |
ROA | 0.911 |
SkinSen | 0.039 |
Carcinogencity | 0.773 |
EI | 0.012 |
Respiratory | 0.788 |
NR-Aromatase | 0.12 |
Antiviral | No |
Prediction | 0.725387 |