Chemoinformaics analysis of Brevicolline
Molecular Weight | 265.36 | nRot | 1 |
Heavy Atom Molecular Weight | 246.208 | nRig | 20 |
Exact Molecular Weight | 265.158 | nRing | 4 |
Solubility: LogS | -1.652 | nHRing | 3 |
Solubility: LogP | 3.154 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 17 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 13 |
No. of Oxygen atom | 0 | No. of Arom Bond | 15 |
nHA | 2 | APOL | 44.3591 |
nHD | 1 | BPOL | 22.4809 |
QED | 0.726 |
Synth | 3.002 |
Natural Product Likeliness | 0.364 |
NR-PPAR-gamma | 0.013 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.014 |
Pgp-sub | 0.07 |
HIA | 0.003 |
CACO-2 | -4.697 |
MDCK | 0.0000117 |
BBB | 0.981 |
PPB | 0.753262 |
VDSS | 2.984 |
FU | 0.22803 |
CYP1A2-inh | 0.917 |
CYP1A2-sub | 0.974 |
CYP2c19-inh | 0.219 |
CYP2c19-sub | 0.934 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.241 |
CYP2d6-inh | 0.895 |
CYP2d6-sub | 0.929 |
CYP3a4-inh | 0.072 |
CYP3a4-sub | 0.903 |
CL | 6.192 |
T12 | 0.314 |
hERG | 0.679 |
Ames | 0.823 |
ROA | 0.965 |
SkinSen | 0.734 |
Carcinogencity | 0.477 |
EI | 0.024 |
Respiratory | 0.98 |
NR-Aromatase | 0.039 |
Antiviral | Yes |
Prediction | 0.661957 |