Chemoinformaics analysis of SOPHORANOL
Molecular Weight | 264.369 | nRot | 0 |
Heavy Atom Molecular Weight | 240.177 | nRig | 21 |
Exact Molecular Weight | 264.184 | nRing | 4 |
Solubility: LogS | -1.751 | nHRing | 4 |
Solubility: LogP | 0.897 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 15 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 44.857 |
nHD | 1 | BPOL | 28.365 |
QED | 0.709 |
Synth | 4.179 |
Natural Product Likeliness | 1.696 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.421 |
Pgp-sub | 0.003 |
HIA | 0.59 |
CACO-2 | -4.91 |
MDCK | 0.0000104 |
BBB | 0.796 |
PPB | 0.133527 |
VDSS | 2.116 |
FU | 0.801842 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.096 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.827 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.053 |
CYP2d6-inh | 0.113 |
CYP2d6-sub | 0.556 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.395 |
CL | 13.066 |
T12 | 0.161 |
hERG | 0.015 |
Ames | 0.01 |
ROA | 0.123 |
SkinSen | 0.312 |
Carcinogencity | 0.469 |
EI | 0.013 |
Respiratory | 0.441 |
NR-Aromatase | 0.083 |
Antiviral | Yes |
Prediction | 0.739986 |