Chemoinformaics analysis of Obtucarbamate A
Molecular Weight | 238.243 | nRot | 2 |
Heavy Atom Molecular Weight | 224.131 | nRig | 8 |
Exact Molecular Weight | 238.095 | nRing | 1 |
Solubility: LogS | -2.546 | nHRing | 0 |
Solubility: LogP | 1.991 | 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 | 1.789 |
Natural Product Likeliness | -1.488 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.832 |
HIA | 0.007 |
CACO-2 | -4.689 |
MDCK | 0.0000692 |
BBB | 0.995 |
PPB | 0.774882 |
VDSS | 0.824 |
FU | 0.284248 |
CYP1A2-inh | 0.957 |
CYP1A2-sub | 0.97 |
CYP2c19-inh | 0.249 |
CYP2c19-sub | 0.85 |
CYP2c9-inh | 0.022 |
CYP2c9-sub | 0.253 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.799 |
CYP3a4-inh | 0.07 |
CYP3a4-sub | 0.502 |
CL | 9.265 |
T12 | 0.899 |
hERG | 0.025 |
Ames | 0.686 |
ROA | 0.093 |
SkinSen | 0.562 |
Carcinogencity | 0.028 |
EI | 0.04 |
Respiratory | 0.042 |
NR-Aromatase | 0.016 |
Antiviral | Yes |
Prediction | 0.644557 |