Chemoinformaics analysis of 3alpha-Tigloyloxytropane
Molecular Weight | 223.316 | nRot | 2 |
Heavy Atom Molecular Weight | 202.148 | nRig | 11 |
Exact Molecular Weight | 223.157 | nRing | 2 |
Solubility: LogS | -1.959 | nHRing | 2 |
Solubility: LogP | 1.88 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 13 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 38.4167 |
nHD | 0 | BPOL | 25.3813 |
QED | 0.53 |
Synth | 4.107 |
Natural Product Likeliness | 1.817 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.03 |
HIA | 0.004 |
CACO-2 | -4.447 |
MDCK | 0.0000219 |
BBB | 0.494 |
PPB | 0.393632 |
VDSS | 4.308 |
FU | 0.590054 |
CYP1A2-inh | 0.043 |
CYP1A2-sub | 0.21 |
CYP2c19-inh | 0.069 |
CYP2c19-sub | 0.91 |
CYP2c9-inh | 0.028 |
CYP2c9-sub | 0.142 |
CYP2d6-inh | 0.944 |
CYP2d6-sub | 0.804 |
CYP3a4-inh | 0.023 |
CYP3a4-sub | 0.692 |
CL | 11.879 |
T12 | 0.596 |
hERG | 0.323 |
Ames | 0.023 |
ROA | 0.103 |
SkinSen | 0.911 |
Carcinogencity | 0.12 |
EI | 0.034 |
Respiratory | 0.901 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.833553 |