Chemoinformaics analysis of (1R,2S,3S,4S,6R,10S,11S,13S,14S)-3,7,10-Trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.02,6.07,13.010,14]pentadecane-4,6,9,14-tetrol
Molecular Weight | 369.373 | nRot | 1 |
Heavy Atom Molecular Weight | 350.221 | nRig | 25 |
Exact Molecular Weight | 369.121 | nRing | 5 |
Solubility: LogS | -4.855 | nHRing | 2 |
Solubility: LogP | 3.198 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 51.9811 |
nHD | 1 | BPOL | 28.5829 |
QED | 0.833 |
Synth | 3.295 |
Natural Product Likeliness | 1.447 |
NR-PPAR-gamma | 0.028 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.035 |
Pgp-sub | 0.739 |
HIA | 0.002 |
CACO-2 | -4.748 |
MDCK | 0.000024 |
BBB | 0.123 |
PPB | 0.976364 |
VDSS | 0.616 |
FU | 0.0220369 |
CYP1A2-inh | 0.54 |
CYP1A2-sub | 0.931 |
CYP2c19-inh | 0.854 |
CYP2c19-sub | 0.655 |
CYP2c9-inh | 0.271 |
CYP2c9-sub | 0.883 |
CYP2d6-inh | 0.529 |
CYP2d6-sub | 0.734 |
CYP3a4-inh | 0.857 |
CYP3a4-sub | 0.81 |
CL | 8.931 |
T12 | 0.264 |
hERG | 0.018 |
Ames | 0.53 |
ROA | 0.103 |
SkinSen | 0.08 |
Carcinogencity | 0.155 |
EI | 0.01 |
Respiratory | 0.754 |
NR-Aromatase | 0.389 |
Antiviral | Yes |
Prediction | 0.78733 |