Chemoinformaics analysis of friedelin-27-oic acid
Molecular Weight | 456.711 | nRot | 1 |
Heavy Atom Molecular Weight | 408.327 | nRig | 28 |
Exact Molecular Weight | 456.36 | nRing | 5 |
Solubility: LogS | -5.409 | nHRing | 0 |
Solubility: LogP | 6.288 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 84.5121 |
nHD | 1 | BPOL | 49.8899 |
QED | 0.444 |
Synth | 4.955 |
Natural Product Likeliness | 2.741 |
NR-PPAR-gamma | 0.868 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.077 |
CACO-2 | -5.242 |
MDCK | 0.00000983 |
BBB | 0.554 |
PPB | 0.972675 |
VDSS | 1.055 |
FU | 0.0249939 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.719 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.956 |
CYP2c9-inh | 0.095 |
CYP2c9-sub | 0.565 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.373 |
CYP3a4-inh | 0.115 |
CYP3a4-sub | 0.178 |
CL | 8.741 |
T12 | 0.069 |
hERG | 0.005 |
Ames | 0.028 |
ROA | 0.314 |
SkinSen | 0.042 |
Carcinogencity | 0.024 |
EI | 0.492 |
Respiratory | 0.88 |
NR-Aromatase | 0.774 |
Antiviral | No |
Prediction | 0.683445 |