Chemoinformaics analysis of Obtucarbamate B
Molecular Weight | 238.243 | nRot | 2 |
Heavy Atom Molecular Weight | 224.131 | nRig | 8 |
Exact Molecular Weight | 238.095 | nRing | 1 |
Solubility: LogS | -2.217 | nHRing | 0 |
Solubility: LogP | 1.54 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 33.1131 |
nHD | 2 | BPOL | 20.3929 |
QED | 0.829 |
Synth | 1.863 |
Natural Product Likeliness | -0.965 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.786 |
HIA | 0.006 |
CACO-2 | -4.597 |
MDCK | 0.000101507 |
BBB | 0.996 |
PPB | 0.689739 |
VDSS | 0.851 |
FU | 0.306417 |
CYP1A2-inh | 0.933 |
CYP1A2-sub | 0.969 |
CYP2c19-inh | 0.175 |
CYP2c19-sub | 0.877 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.271 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.855 |
CYP3a4-inh | 0.04 |
CYP3a4-sub | 0.449 |
CL | 9.227 |
T12 | 0.91 |
hERG | 0.02 |
Ames | 0.667 |
ROA | 0.106 |
SkinSen | 0.425 |
Carcinogencity | 0.033 |
EI | 0.026 |
Respiratory | 0.038 |
NR-Aromatase | 0.026 |
Antiviral | Yes |
Prediction | 0.644557 |