Chemoinformaics analysis of SAMARANGENIN A
Molecular Weight | 760.613 | nRot | 1 |
Heavy Atom Molecular Weight | 732.389 | nRig | 48 |
Exact Molecular Weight | 760.128 | nRing | 9 |
Solubility: LogS | -4.256 | nHRing | 4 |
Solubility: LogP | 2.411 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 5 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 55 | No. of Aromatic Carbocycles | 5 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 8 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 37 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 30 |
No. of Oxygen atom | 18 | No. of Arom Bond | 30 |
nHA | 18 | APOL | 94.8962 |
nHD | 13 | BPOL | 35.9018 |
QED | 0.085 |
Synth | 7.013 |
Natural Product Likeliness | 1.891 |
NR-PPAR-gamma | 0.78 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.259 |
Pgp-sub | 0 |
HIA | 0.98 |
CACO-2 | -7.104 |
MDCK | 0.00000422 |
BBB | 0 |
PPB | 0.843318 |
VDSS | 0.422 |
FU | 0.214735 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.046 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.032 |
CYP2c9-inh | 0.297 |
CYP2c9-sub | 0.159 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.138 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.177 |
CL | 9.851 |
T12 | 0.833 |
hERG | 0.013 |
Ames | 0.097 |
ROA | 0.128 |
SkinSen | 0.981 |
Carcinogencity | 0.018 |
EI | 0.933 |
Respiratory | 0.005 |
NR-Aromatase | 0.38 |
Antiviral | Yes |
Prediction | 0.846259 |