Chemoinformaics analysis of NEOLINE
Molecular Weight | 437.577 | nRot | 5 |
Heavy Atom Molecular Weight | 398.265 | nRig | 24 |
Exact Molecular Weight | 437.278 | nRing | 6 |
Solubility: LogS | -2.14 | nHRing | 1 |
Solubility: LogP | 0.653 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 70 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 39 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 24 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 71.9969 |
nHD | 3 | BPOL | 46.0431 |
QED | 0.577 |
Synth | 7.112 |
Natural Product Likeliness | 3.732 |
NR-PPAR-gamma | 0.001 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.633 |
HIA | 0.923 |
CACO-2 | -5.066 |
MDCK | 0.0000602 |
BBB | 0.178 |
PPB | 0.143405 |
VDSS | 2.379 |
FU | 0.664126 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.523 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.822 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.032 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.309 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.23 |
CL | 7.036 |
T12 | 0.028 |
hERG | 0.042 |
Ames | 0.063 |
ROA | 0.32 |
SkinSen | 0.028 |
Carcinogencity | 0.018 |
EI | 0.004 |
Respiratory | 0.98 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.802721 |