Chemoinformaics analysis of Haplopine
Molecular Weight | 245.234 | nRot | 2 |
Heavy Atom Molecular Weight | 234.146 | nRig | 15 |
Exact Molecular Weight | 245.069 | nRing | 3 |
Solubility: LogS | -3.298 | nHRing | 2 |
Solubility: LogP | 2.556 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 11 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 13 |
No. of Oxygen atom | 4 | No. of Arom Bond | 15 |
nHA | 5 | APOL | 33.3527 |
nHD | 1 | BPOL | 17.3833 |
QED | 0.752 |
Synth | 2.74 |
Natural Product Likeliness | 1.329 |
NR-PPAR-gamma | 0.97 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.001 |
HIA | 0.023 |
CACO-2 | -4.855 |
MDCK | 0.0000259 |
BBB | 0.033 |
PPB | 0.931947 |
VDSS | 0.435 |
FU | 0.0645651 |
CYP1A2-inh | 0.976 |
CYP1A2-sub | 0.95 |
CYP2c19-inh | 0.675 |
CYP2c19-sub | 0.454 |
CYP2c9-inh | 0.595 |
CYP2c9-sub | 0.817 |
CYP2d6-inh | 0.718 |
CYP2d6-sub | 0.869 |
CYP3a4-inh | 0.714 |
CYP3a4-sub | 0.351 |
CL | 11.219 |
T12 | 0.72 |
hERG | 0.037 |
Ames | 0.459 |
ROA | 0.734 |
SkinSen | 0.618 |
Carcinogencity | 0.76 |
EI | 0.254 |
Respiratory | 0.928 |
NR-Aromatase | 0.831 |
Antiviral | Yes |
Prediction | 0.740053 |