Chemoinformaics analysis of Herbimycin-A
Molecular Weight | 574.671 | nRot | 5 |
Heavy Atom Molecular Weight | 532.335 | nRig | 25 |
Exact Molecular Weight | 574.289 | nRing | 2 |
Solubility: LogS | -3.681 | nHRing | 1 |
Solubility: LogP | 3.331 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 87.5233 |
nHD | 2 | BPOL | 54.2867 |
QED | 0.227 |
Synth | 5.936 |
Natural Product Likeliness | 2.353 |
NR-PPAR-gamma | 0.592 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.976 |
Pgp-sub | 0.998 |
HIA | 0.876 |
CACO-2 | -4.95 |
MDCK | 0.0000098 |
BBB | 0.114 |
PPB | 0.961996 |
VDSS | 0.696 |
FU | 0.041783 |
CYP1A2-inh | 0.028 |
CYP1A2-sub | 0.116 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.223 |
CYP2c9-inh | 0.07 |
CYP2c9-sub | 0.078 |
CYP2d6-inh | 0.062 |
CYP2d6-sub | 0.237 |
CYP3a4-inh | 0.346 |
CYP3a4-sub | 0.569 |
CL | 7.218 |
T12 | 0.122 |
hERG | 0.328 |
Ames | 0.348 |
ROA | 0.482 |
SkinSen | 0.59 |
Carcinogencity | 0.05 |
EI | 0.006 |
Respiratory | 0.045 |
NR-Aromatase | 0.112 |
Antiviral | Yes |
Prediction | 0.737299 |