Chemoinformaics analysis of lanolactoside C
Molecular Weight | 985.127 | nRot | 11 |
Heavy Atom Molecular Weight | 908.519 | nRig | 50 |
Exact Molecular Weight | 984.493 | nRing | 9 |
Solubility: LogS | -3.038 | nHRing | 5 |
Solubility: LogP | 0.816 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 145 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 69 | No. of Aromatic Carbocycles | 0 |
nHetero | 20 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 76 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 49 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 20 | No. of Arom Bond | 0 |
nHA | 20 | APOL | 148.546 |
nHD | 8 | BPOL | 95.3397 |
QED | 0.112 |
Synth | 6.718 |
Natural Product Likeliness | 2.093 |
NR-PPAR-gamma | 0.877 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.033 |
Pgp-sub | 0.156 |
HIA | 0.814 |
CACO-2 | -6.112 |
MDCK | 0.000317229 |
BBB | 0.061 |
PPB | 0.345037 |
VDSS | -0.034 |
FU | 0.164873 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.057 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.075 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.046 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.125 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.235 |
CL | 3.947 |
T12 | 0.024 |
hERG | 0.199 |
Ames | 0.089 |
ROA | 0.997 |
SkinSen | 0.008 |
Carcinogencity | 0.101 |
EI | 0.002 |
Respiratory | 0.448 |
NR-Aromatase | 0.822 |
Antiviral | Yes |
Prediction | 0.830456 |