Chemoinformaics analysis of (1r,14r)-3-methoxy-7,7,20,20-tetramethyl-8,12,19,25-tetraoxahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-2(11),3,5,9,15(24),16,18(23),21-octaene
Molecular Weight | 418.489 | nRot | 1 |
Heavy Atom Molecular Weight | 392.281 | nRig | 30 |
Exact Molecular Weight | 418.178 | nRing | 6 |
Solubility: LogS | -2.212 | nHRing | 4 |
Solubility: LogP | 6.701 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 64.7666 |
nHD | 0 | BPOL | 34.7634 |
QED | 0.597 |
Synth | 4.283 |
Natural Product Likeliness | 2.494 |
NR-PPAR-gamma | 0.643 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0 |
HIA | 0.13 |
CACO-2 | -5.07 |
MDCK | 0.0000127 |
BBB | 0.026 |
PPB | 1.00476 |
VDSS | 1.489 |
FU | 0.0158389 |
CYP1A2-inh | 0.171 |
CYP1A2-sub | 0.888 |
CYP2c19-inh | 0.897 |
CYP2c19-sub | 0.898 |
CYP2c9-inh | 0.927 |
CYP2c9-sub | 0.937 |
CYP2d6-inh | 0.934 |
CYP2d6-sub | 0.869 |
CYP3a4-inh | 0.909 |
CYP3a4-sub | 0.895 |
CL | 1.613 |
T12 | 0.055 |
hERG | 0.832 |
Ames | 0.072 |
ROA | 0.937 |
SkinSen | 0.35 |
Carcinogencity | 0.881 |
EI | 0.051 |
Respiratory | 0.919 |
NR-Aromatase | 0.946 |
Antiviral | Yes |
Prediction | 0.804417 |