Chemoinformaics analysis of Girinimbilol
Molecular Weight | 265.356 | nRot | 2 |
Heavy Atom Molecular Weight | 246.204 | nRig | 16 |
Exact Molecular Weight | 265.147 | nRing | 3 |
Solubility: LogS | -4.124 | nHRing | 1 |
Solubility: LogP | 5.458 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 2 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 13 |
No. of Oxygen atom | 1 | No. of Arom Bond | 15 |
nHA | 1 | APOL | 44.6311 |
nHD | 2 | BPOL | 19.6309 |
QED | 0.639 |
Synth | 2.495 |
Natural Product Likeliness | 1.48 |
NR-PPAR-gamma | 0.914 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.958 |
Pgp-sub | 0.005 |
HIA | 0.006 |
CACO-2 | -4.996 |
MDCK | 0.0000171 |
BBB | 0.318 |
PPB | 0.961979 |
VDSS | 3.308 |
FU | 0.0254668 |
CYP1A2-inh | 0.981 |
CYP1A2-sub | 0.752 |
CYP2c19-inh | 0.882 |
CYP2c19-sub | 0.208 |
CYP2c9-inh | 0.712 |
CYP2c9-sub | 0.85 |
CYP2d6-inh | 0.793 |
CYP2d6-sub | 0.863 |
CYP3a4-inh | 0.374 |
CYP3a4-sub | 0.182 |
CL | 10.284 |
T12 | 0.2 |
hERG | 0.024 |
Ames | 0.285 |
ROA | 0.517 |
SkinSen | 0.929 |
Carcinogencity | 0.401 |
EI | 0.869 |
Respiratory | 0.969 |
NR-Aromatase | 0.765 |
Antiviral | Yes |
Prediction | 0.67712 |