Chemoinformaics analysis of (1s,2r,3s,4r,7r,9s,12r,14s,17r,18r,19r,21s,22s)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol
Molecular Weight | 991.401 | nRot | 1 |
Heavy Atom Molecular Weight | 896.649 | nRig | 30 |
Exact Molecular Weight | 990.68 | nRing | 15 |
Solubility: LogS | -3.83 | nHRing | 5 |
Solubility: LogP | 3.916 | No. of Aliphatic Rings | 15 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 10 |
Atoms Count | 165 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 71 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 10 |
No. of Hydrogen atom | 94 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 60 | No. of Saturated Rings | 15 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 11 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 171.701 |
nHD | 6 | BPOL | 102.981 |
QED | 0.5 |
Synth | 6.962 |
Natural Product Likeliness | 3.484 |
NR-PPAR-gamma | 0.049 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.422 |
Pgp-sub | 0.001 |
HIA | 0.026 |
CACO-2 | -5.227 |
MDCK | 0.0000522 |
BBB | 0.286 |
PPB | 0.93691 |
VDSS | 1.439 |
FU | 0.0508202 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.485 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.895 |
CYP2c9-inh | 0.08 |
CYP2c9-sub | 0.077 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.435 |
CYP3a4-inh | 0.277 |
CYP3a4-sub | 0.224 |
CL | 12.089 |
T12 | 0.02 |
hERG | 0.353 |
Ames | 0.052 |
ROA | 0.952 |
SkinSen | 0.206 |
Carcinogencity | 0.047 |
EI | 0.017 |
Respiratory | 0.98 |
NR-Aromatase | 0.896 |
Antiviral | Yes |
Prediction | 0.587447 |