Chemoinformaics analysis of (1S,3R,5S,7R,10R,12R,14R,15S,18R,19R,22S,23R)-10,22-DIHYDROXY-7,18-DIMETHYL-9-OXO-19-(5-OXO-2H-FURAN-3-YL)-4,6,11-TRIOXAHEXACYCLO[12.11.0.03,12.05,10.015,23.018,22]PENTACOSANE-14-CARBALDEHYDE
Molecular Weight | 530.614 | nRot | 2 |
Heavy Atom Molecular Weight | 492.31 | nRig | 37 |
Exact Molecular Weight | 530.252 | nRing | 7 |
Solubility: LogS | -4.394 | nHRing | 3 |
Solubility: LogP | 2.518 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 29 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 80.9861 |
nHD | 2 | BPOL | 47.6699 |
QED | 0.389 |
Synth | 5.704 |
Natural Product Likeliness | 3.027 |
NR-PPAR-gamma | 0.94 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.773 |
Pgp-sub | 0.002 |
HIA | 0.298 |
CACO-2 | -5.215 |
MDCK | 0.0000343 |
BBB | 1 |
PPB | 0.771637 |
VDSS | 2.21 |
FU | 0.0581288 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.966 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.457 |
CYP2c9-inh | 0.036 |
CYP2c9-sub | 0.078 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.201 |
CYP3a4-inh | 0.651 |
CYP3a4-sub | 0.52 |
CL | 11.122 |
T12 | 0.098 |
hERG | 0.027 |
Ames | 0.62 |
ROA | 0.99 |
SkinSen | 0.129 |
Carcinogencity | 0.925 |
EI | 0.008 |
Respiratory | 0.945 |
NR-Aromatase | 0.915 |
Antiviral | Yes |
Prediction | 0.727887 |