Chemoinformaics analysis of Holarrhidine
Molecular Weight | 332.532 | nRot | 2 |
Heavy Atom Molecular Weight | 296.244 | nRig | 20 |
Exact Molecular Weight | 332.283 | nRing | 4 |
Solubility: LogS | -2.724 | nHRing | 0 |
Solubility: LogP | 2.725 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 62.0765 |
nHD | 3 | BPOL | 34.9755 |
QED | 0.68 |
Synth | 4.679 |
Natural Product Likeliness | 2.941 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.021 |
Pgp-sub | 0.002 |
HIA | 0.041 |
CACO-2 | -5.423 |
MDCK | 0.00000756 |
BBB | 0.503 |
PPB | 0.700215 |
VDSS | 0.642 |
FU | 0.194799 |
CYP1A2-inh | 0.062 |
CYP1A2-sub | 0.079 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.646 |
CYP2c9-inh | 0.044 |
CYP2c9-sub | 0.018 |
CYP2d6-inh | 0.852 |
CYP2d6-sub | 0.896 |
CYP3a4-inh | 0.52 |
CYP3a4-sub | 0.275 |
CL | 14.614 |
T12 | 0.067 |
hERG | 0.27 |
Ames | 0.011 |
ROA | 0.202 |
SkinSen | 0.032 |
Carcinogencity | 0.301 |
EI | 0.006 |
Respiratory | 0.968 |
NR-Aromatase | 0.238 |
Antiviral | No |
Prediction | 0.591243 |