Chemoinformaics analysis of Clerodermic acid
Molecular Weight | 332.44 | nRot | 4 |
Heavy Atom Molecular Weight | 304.216 | nRig | 17 |
Exact Molecular Weight | 332.199 | nRing | 3 |
Solubility: LogS | -3.786 | nHRing | 1 |
Solubility: LogP | 3.949 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 55.2782 |
nHD | 1 | BPOL | 31.5618 |
QED | 0.832 |
Synth | 4.466 |
Natural Product Likeliness | 2.618 |
NR-PPAR-gamma | 0.199 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.01 |
Pgp-sub | 0.002 |
HIA | 0.024 |
CACO-2 | -5.405 |
MDCK | 0.0000214 |
BBB | 0.133 |
PPB | 0.978126 |
VDSS | 0.939 |
FU | 0.0289406 |
CYP1A2-inh | 0.05 |
CYP1A2-sub | 0.671 |
CYP2c19-inh | 0.05 |
CYP2c19-sub | 0.106 |
CYP2c9-inh | 0.291 |
CYP2c9-sub | 0.402 |
CYP2d6-inh | 0.086 |
CYP2d6-sub | 0.337 |
CYP3a4-inh | 0.074 |
CYP3a4-sub | 0.136 |
CL | 5.295 |
T12 | 0.822 |
hERG | 0.042 |
Ames | 0.003 |
ROA | 0.358 |
SkinSen | 0.795 |
Carcinogencity | 0.309 |
EI | 0.335 |
Respiratory | 0.966 |
NR-Aromatase | 0.287 |
Antiviral | Yes |
Prediction | 0.743911 |