Chemoinformaics analysis of (1R,4R,5R,8R,10S,13R,14R,17R,18R,19R)-4,5,9,9,13,20,20-HEPTAMETHYL-24-OXAHEXACYCLO[17.3.2.01,18.04,17.05,14.08,13]TETRACOSAN-10-OL
Molecular Weight | 442.728 | nRot | 0 |
Heavy Atom Molecular Weight | 392.328 | nRig | 17 |
Exact Molecular Weight | 442.381 | nRing | 6 |
Solubility: LogS | -3.151 | nHRing | 1 |
Solubility: LogP | 2.279 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 85.0436 |
nHD | 1 | BPOL | 51.8964 |
QED | 0.721 |
Synth | 3.198 |
Natural Product Likeliness | 2.309 |
NR-PPAR-gamma | 0.577 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.236 |
HIA | 0.009 |
CACO-2 | -4.745 |
MDCK | 0.0000217 |
BBB | 0.133 |
PPB | 0.896948 |
VDSS | 0.895 |
FU | 0.1118 |
CYP1A2-inh | 0.878 |
CYP1A2-sub | 0.832 |
CYP2c19-inh | 0.208 |
CYP2c19-sub | 0.235 |
CYP2c9-inh | 0.152 |
CYP2c9-sub | 0.718 |
CYP2d6-inh | 0.227 |
CYP2d6-sub | 0.559 |
CYP3a4-inh | 0.026 |
CYP3a4-sub | 0.314 |
CL | 11.18 |
T12 | 0.409 |
hERG | 0.017 |
Ames | 0.096 |
ROA | 0.713 |
SkinSen | 0.13 |
Carcinogencity | 0.926 |
EI | 0.019 |
Respiratory | 0.796 |
NR-Aromatase | 0.74 |
Antiviral | No |
Prediction | 0.745692 |