Chemoinformaics analysis of Erythgenin
Molecular Weight | 384.384 | nRot | 4 |
Heavy Atom Molecular Weight | 364.224 | nRig | 19 |
Exact Molecular Weight | 384.121 | nRing | 3 |
Solubility: LogS | -3.565 | nHRing | 1 |
Solubility: LogP | 4.13 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 54.0199 |
nHD | 4 | BPOL | 24.4041 |
QED | 0.399 |
Synth | 3.045 |
Natural Product Likeliness | 2.055 |
NR-PPAR-gamma | 0.968 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.025 |
Pgp-sub | 0.937 |
HIA | 0.042 |
CACO-2 | -4.991 |
MDCK | 0.00000915 |
BBB | 0.003 |
PPB | 0.926175 |
VDSS | 0.632 |
FU | 0.08924 |
CYP1A2-inh | 0.85 |
CYP1A2-sub | 0.534 |
CYP2c19-inh | 0.53 |
CYP2c19-sub | 0.053 |
CYP2c9-inh | 0.813 |
CYP2c9-sub | 0.851 |
CYP2d6-inh | 0.805 |
CYP2d6-sub | 0.259 |
CYP3a4-inh | 0.305 |
CYP3a4-sub | 0.085 |
CL | 8.331 |
T12 | 0.867 |
hERG | 0.035 |
Ames | 0.071 |
ROA | 0.266 |
SkinSen | 0.939 |
Carcinogencity | 0.044 |
EI | 0.876 |
Respiratory | 0.161 |
NR-Aromatase | 0.842 |
Antiviral | Yes |
Prediction | 0.914516 |