Chemoinformaics analysis of cis-4,10-epoxy-Amorphane
Molecular Weight | 222.372 | nRot | 1 |
Heavy Atom Molecular Weight | 196.164 | nRig | 13 |
Exact Molecular Weight | 222.198 | nRing | 4 |
Solubility: LogS | -4.614 | nHRing | 2 |
Solubility: LogP | 4.648 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 15 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 43.1886 |
nHD | 0 | BPOL | 27.8194 |
QED | 0.651 |
Synth | 5.455 |
Natural Product Likeliness | 3.101 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.012 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.528 |
MDCK | 0.000022 |
BBB | 0.224 |
PPB | 0.949173 |
VDSS | 1.334 |
FU | 0.0394659 |
CYP1A2-inh | 0.117 |
CYP1A2-sub | 0.736 |
CYP2c19-inh | 0.109 |
CYP2c19-sub | 0.961 |
CYP2c9-inh | 0.239 |
CYP2c9-sub | 0.141 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.496 |
CYP3a4-inh | 0.547 |
CYP3a4-sub | 0.744 |
CL | 18.213 |
T12 | 0.195 |
hERG | 0.045 |
Ames | 0.012 |
ROA | 0.039 |
SkinSen | 0.31 |
Carcinogencity | 0.244 |
EI | 0.46 |
Respiratory | 0.861 |
NR-Aromatase | 0.009 |
Antiviral | Yes |
Prediction | 0.872603 |