Chemoinformaics analysis of (2S,3AS,7R,9AS,9BS)-7-ETHENYL-3,3,7,9B-TETRAMETHYL-1,2,3A,4,5,8,9,9A-OCTAHYDROCYCLOPENTA[A]NAPHTHALENE-2-CARBOXYLIC ACID
Molecular Weight | 302.458 | nRot | 2 |
Heavy Atom Molecular Weight | 272.218 | nRig | 7 |
Exact Molecular Weight | 302.225 | nRing | 3 |
Solubility: LogS | -4.233 | nHRing | 0 |
Solubility: LogP | 5.031 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 55.0078 |
nHD | 1 | BPOL | 30.9642 |
QED | 0.749 |
Synth | 2.401 |
Natural Product Likeliness | 0.341 |
NR-PPAR-gamma | 0.039 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.004 |
HIA | 0.003 |
CACO-2 | -4.489 |
MDCK | 0.0000234 |
BBB | 0.2 |
PPB | 0.97616 |
VDSS | 1.097 |
FU | 0.0203243 |
CYP1A2-inh | 0.956 |
CYP1A2-sub | 0.655 |
CYP2c19-inh | 0.924 |
CYP2c19-sub | 0.124 |
CYP2c9-inh | 0.713 |
CYP2c9-sub | 0.764 |
CYP2d6-inh | 0.923 |
CYP2d6-sub | 0.383 |
CYP3a4-inh | 0.664 |
CYP3a4-sub | 0.159 |
CL | 9.678 |
T12 | 0.649 |
hERG | 0.06 |
Ames | 0.021 |
ROA | 0.02 |
SkinSen | 0.801 |
Carcinogencity | 0.41 |
EI | 0.983 |
Respiratory | 0.214 |
NR-Aromatase | 0.097 |
Antiviral | No |
Prediction | 0.531569 |