Chemoinformaics analysis of Morellic acid
Molecular Weight | 560.643 | nRot | 5 |
Heavy Atom Molecular Weight | 524.355 | nRig | 32 |
Exact Molecular Weight | 560.241 | nRing | 7 |
Solubility: LogS | -3.05 | nHRing | 3 |
Solubility: LogP | 6.707 | No. of Aliphatic Rings | 6 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 77 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 33 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 8 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 85.5305 |
nHD | 2 | BPOL | 43.9275 |
QED | 0.462 |
Synth | 6.741 |
Natural Product Likeliness | 3.061 |
NR-PPAR-gamma | 0.834 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.319 |
Pgp-sub | 0.002 |
HIA | 0.512 |
CACO-2 | -4.852 |
MDCK | 0.0000174 |
BBB | 0.19 |
PPB | 0.99169 |
VDSS | 1.304 |
FU | 0.0230321 |
CYP1A2-inh | 0.045 |
CYP1A2-sub | 0.424 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.73 |
CYP2c9-inh | 0.29 |
CYP2c9-sub | 0.414 |
CYP2d6-inh | 0.12 |
CYP2d6-sub | 0.093 |
CYP3a4-inh | 0.44 |
CYP3a4-sub | 0.725 |
CL | 1.078 |
T12 | 0.033 |
hERG | 0.025 |
Ames | 0.006 |
ROA | 0.99 |
SkinSen | 0.052 |
Carcinogencity | 0.931 |
EI | 0.006 |
Respiratory | 0.96 |
NR-Aromatase | 0.947 |
Antiviral | Yes |
Prediction | 0.851019 |