Chemoinformaics analysis of Nilgherron B
Molecular Weight | 702.885 | nRot | 3 |
Heavy Atom Molecular Weight | 648.453 | nRig | 38 |
Exact Molecular Weight | 702.377 | nRing | 7 |
Solubility: LogS | -3.161 | nHRing | 1 |
Solubility: LogP | 6.764 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 105 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 51 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 42 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 9 | No. of Arom Bond | 6 |
nHA | 9 | APOL | 113.365 |
nHD | 4 | BPOL | 61.1172 |
QED | 0.125 |
Synth | 6.118 |
Natural Product Likeliness | 1.925 |
NR-PPAR-gamma | 0.892 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.989 |
Pgp-sub | 0.99 |
HIA | 0.179 |
CACO-2 | -5.01 |
MDCK | 0.0000171 |
BBB | 0.601 |
PPB | 0.952367 |
VDSS | 1.622 |
FU | 0.0807518 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.076 |
CYP2c19-inh | 0.036 |
CYP2c19-sub | 0.49 |
CYP2c9-inh | 0.146 |
CYP2c9-sub | 0.912 |
CYP2d6-inh | 0.09 |
CYP2d6-sub | 0.157 |
CYP3a4-inh | 0.196 |
CYP3a4-sub | 0.536 |
CL | 3.128 |
T12 | 0.151 |
hERG | 0.136 |
Ames | 0.069 |
ROA | 0.995 |
SkinSen | 0.617 |
Carcinogencity | 0.916 |
EI | 0.047 |
Respiratory | 0.919 |
NR-Aromatase | 0.901 |
Antiviral | Yes |
Prediction | 0.862638 |