Chemoinformaics analysis of (-)-Dregamine
Molecular Weight | 354.45 | nRot | 2 |
Heavy Atom Molecular Weight | 328.242 | nRig | 23 |
Exact Molecular Weight | 354.194 | nRing | 4 |
Solubility: LogS | -4.117 | nHRing | 2 |
Solubility: LogP | 3.452 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 3 | No. of Arom Bond | 10 |
nHA | 4 | APOL | 57.0126 |
nHD | 1 | BPOL | 31.8354 |
QED | 0.842 |
Synth | 4.586 |
Natural Product Likeliness | 1.331 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.974 |
Pgp-sub | 0.498 |
HIA | 0.003 |
CACO-2 | -4.883 |
MDCK | 0.0000174 |
BBB | 0.913 |
PPB | 0.442647 |
VDSS | 1.724 |
FU | 0.590584 |
CYP1A2-inh | 0.773 |
CYP1A2-sub | 0.734 |
CYP2c19-inh | 0.416 |
CYP2c19-sub | 0.923 |
CYP2c9-inh | 0.244 |
CYP2c9-sub | 0.307 |
CYP2d6-inh | 0.857 |
CYP2d6-sub | 0.871 |
CYP3a4-inh | 0.816 |
CYP3a4-sub | 0.879 |
CL | 9.852 |
T12 | 0.532 |
hERG | 0.525 |
Ames | 0.024 |
ROA | 0.938 |
SkinSen | 0.251 |
Carcinogencity | 0.273 |
EI | 0.036 |
Respiratory | 0.979 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.629475 |