Chemoinformaics analysis of METHYL (2R,4AS,6AR,6AS,14AS,14BR)-9-FORMYL-10,11-DIHYDROXY-2,4A,6A,6A,14A-PENTAMETHYL-8-OXO-1,3,4,5,6,13,14,14B-OCTAHYDROPICENE-2-CARBOXYLATE
Molecular Weight | 494.628 | nRot | 2 |
Heavy Atom Molecular Weight | 456.324 | nRig | 29 |
Exact Molecular Weight | 494.267 | nRing | 5 |
Solubility: LogS | -4.848 | nHRing | 0 |
Solubility: LogP | 4.637 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 80.2501 |
nHD | 2 | BPOL | 42.4619 |
QED | 0.303 |
Synth | 4.894 |
Natural Product Likeliness | 2.888 |
NR-PPAR-gamma | 0.981 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.85 |
Pgp-sub | 0 |
HIA | 0.011 |
CACO-2 | -5.068 |
MDCK | 0.0000182 |
BBB | 0.01 |
PPB | 0.988459 |
VDSS | 1.506 |
FU | 0.0489029 |
CYP1A2-inh | 0.048 |
CYP1A2-sub | 0.966 |
CYP2c19-inh | 0.052 |
CYP2c19-sub | 0.748 |
CYP2c9-inh | 0.209 |
CYP2c9-sub | 0.461 |
CYP2d6-inh | 0.17 |
CYP2d6-sub | 0.106 |
CYP3a4-inh | 0.582 |
CYP3a4-sub | 0.815 |
CL | 10.386 |
T12 | 0.157 |
hERG | 0.012 |
Ames | 0.605 |
ROA | 0.048 |
SkinSen | 0.03 |
Carcinogencity | 0.27 |
EI | 0.605 |
Respiratory | 0.572 |
NR-Aromatase | 0.87 |
Antiviral | Yes |
Prediction | 0.82392 |