Chemoinformaics analysis of Vinrosidine
Molecular Weight | 810.989 | nRot | 7 |
Heavy Atom Molecular Weight | 752.525 | nRig | 1 |
Exact Molecular Weight | 810.42 | nRing | 9 |
Solubility: LogS | -7.773 | nHRing | 6 |
Solubility: LogP | 12.284 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 117 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 59 | No. of Aromatic Carbocycles | 2 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 58 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 46 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 15 |
No. of Oxygen atom | 9 | No. of Arom Bond | 16 |
nHA | 12 | APOL | 127.112 |
nHD | 3 | BPOL | 73.434 |
QED | 0.091 |
Synth | 1.878 |
Natural Product Likeliness | 0.122 |
NR-PPAR-gamma | 0.045 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -5.192 |
MDCK | 0.00000439 |
BBB | 0.005 |
PPB | 0.987063 |
VDSS | 3.904 |
FU | 0.00942236 |
CYP1A2-inh | 0.046 |
CYP1A2-sub | 0.131 |
CYP2c19-inh | 0.127 |
CYP2c19-sub | 0.046 |
CYP2c9-inh | 0.031 |
CYP2c9-sub | 0.962 |
CYP2d6-inh | 0.09 |
CYP2d6-sub | 0.012 |
CYP3a4-inh | 0.196 |
CYP3a4-sub | 0.018 |
CL | 4.822 |
T12 | 0.027 |
hERG | 0.602 |
Ames | 0.004 |
ROA | 0.012 |
SkinSen | 0.978 |
Carcinogencity | 0.025 |
EI | 0.918 |
Respiratory | 0.628 |
NR-Aromatase | 0.086 |
Antiviral | Yes |
Prediction | 0.902209 |