Chemoinformaics analysis of [(1S,2R,5S,7R,8R)-2,6,6,8-TETRAMETHYL-8-TRICYCLO[5.3.1.01,5]UNDECANYL] FORMATE
Molecular Weight | 250.382 | nRot | 2 |
Heavy Atom Molecular Weight | 224.174 | nRig | 14 |
Exact Molecular Weight | 250.193 | nRing | 3 |
Solubility: LogS | -4.545 | nHRing | 0 |
Solubility: LogP | 4.184 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 45.6606 |
nHD | 0 | BPOL | 28.6874 |
QED | 0.697 |
Synth | 5.714 |
Natural Product Likeliness | 2.858 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.034 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.764 |
MDCK | 0.0000304 |
BBB | 0.974 |
PPB | 0.759925 |
VDSS | 1.213 |
FU | 0.196105 |
CYP1A2-inh | 0.079 |
CYP1A2-sub | 0.39 |
CYP2c19-inh | 0.168 |
CYP2c19-sub | 0.9 |
CYP2c9-inh | 0.323 |
CYP2c9-sub | 0.159 |
CYP2d6-inh | 0.028 |
CYP2d6-sub | 0.585 |
CYP3a4-inh | 0.372 |
CYP3a4-sub | 0.319 |
CL | 8.054 |
T12 | 0.13 |
hERG | 0.007 |
Ames | 0.005 |
ROA | 0.041 |
SkinSen | 0.053 |
Carcinogencity | 0.059 |
EI | 0.134 |
Respiratory | 0.967 |
NR-Aromatase | 0.012 |
Antiviral | Yes |
Prediction | 0.841505 |