Chemoinformaics analysis of Amorphane
Molecular Weight | 208.389 | nRot | 1 |
Heavy Atom Molecular Weight | 180.165 | nRig | 11 |
Exact Molecular Weight | 208.219 | nRing | 2 |
Solubility: LogS | -6.551 | nHRing | 0 |
Solubility: LogP | 5.531 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 43.7202 |
nHD | 0 | BPOL | 28.0898 |
QED | 0.584 |
Synth | 3.789 |
Natural Product Likeliness | 1.858 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.581 |
MDCK | 0.0000137 |
BBB | 0.765 |
PPB | 0.976153 |
VDSS | 2.43 |
FU | 0.0193744 |
CYP1A2-inh | 0.291 |
CYP1A2-sub | 0.686 |
CYP2c19-inh | 0.179 |
CYP2c19-sub | 0.934 |
CYP2c9-inh | 0.401 |
CYP2c9-sub | 0.738 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.151 |
CYP3a4-inh | 0.176 |
CYP3a4-sub | 0.606 |
CL | 14.694 |
T12 | 0.079 |
hERG | 0.044 |
Ames | 0.045 |
ROA | 0.027 |
SkinSen | 0.519 |
Carcinogencity | 0.055 |
EI | 0.69 |
Respiratory | 0.169 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.839177 |