Chemoinformaics analysis of Laccol
Molecular Weight | 348.571 | nRot | 16 |
Heavy Atom Molecular Weight | 308.251 | nRig | 6 |
Exact Molecular Weight | 348.303 | nRing | 1 |
Solubility: LogS | -4.612 | nHRing | 0 |
Solubility: LogP | 8.882 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 65 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 66.6857 |
nHD | 2 | BPOL | 40.1283 |
QED | 0.24 |
Synth | 2.047 |
Natural Product Likeliness | 0.529 |
NR-PPAR-gamma | 0.984 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.024 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -5.019 |
MDCK | 0.00000908 |
BBB | 0.019 |
PPB | 0.998002 |
VDSS | 5.979 |
FU | 0.00618574 |
CYP1A2-inh | 0.192 |
CYP1A2-sub | 0.175 |
CYP2c19-inh | 0.468 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.084 |
CYP2c9-sub | 0.968 |
CYP2d6-inh | 0.641 |
CYP2d6-sub | 0.251 |
CYP3a4-inh | 0.211 |
CYP3a4-sub | 0.044 |
CL | 5.591 |
T12 | 0.297 |
hERG | 0.096 |
Ames | 0.055 |
ROA | 0.031 |
SkinSen | 0.969 |
Carcinogencity | 0.035 |
EI | 0.971 |
Respiratory | 0.713 |
NR-Aromatase | 0.423 |
Antiviral | Yes |
Prediction | 0.639015 |