Chemoinformaics analysis of Plectranthoic acid B
Molecular Weight | 456.711 | nRot | 1 |
Heavy Atom Molecular Weight | 408.327 | nRig | 27 |
Exact Molecular Weight | 456.36 | nRing | 5 |
Solubility: LogS | -4.917 | nHRing | 0 |
Solubility: LogP | 6.118 | 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 | 4 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
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 | 2 | BPOL | 49.0219 |
QED | 0.414 |
Synth | 4.844 |
Natural Product Likeliness | 3.055 |
NR-PPAR-gamma | 0.166 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -5.335 |
MDCK | 0.0000189 |
BBB | 0.072 |
PPB | 0.993963 |
VDSS | 0.786 |
FU | 0.0182786 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.417 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.921 |
CYP2c9-inh | 0.201 |
CYP2c9-sub | 0.926 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.245 |
CYP3a4-inh | 0.204 |
CYP3a4-sub | 0.38 |
CL | 2.142 |
T12 | 0.108 |
hERG | 0.006 |
Ames | 0.004 |
ROA | 0.174 |
SkinSen | 0.081 |
Carcinogencity | 0.006 |
EI | 0.954 |
Respiratory | 0.976 |
NR-Aromatase | 0.148 |
Antiviral | No |
Prediction | 0.857755 |