Chemoinformaics analysis of Vasicinol
Molecular Weight | 204.229 | nRot | 0 |
Heavy Atom Molecular Weight | 192.133 | nRig | 16 |
Exact Molecular Weight | 204.09 | nRing | 3 |
Solubility: LogS | -1.414 | nHRing | 2 |
Solubility: LogP | 0.608 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 11 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 30.1755 |
nHD | 2 | BPOL | 14.8885 |
QED | 0.617 |
Synth | 3.312 |
Natural Product Likeliness | 0.427 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.038 |
HIA | 0.014 |
CACO-2 | -4.898 |
MDCK | 0.0000108 |
BBB | 0.985 |
PPB | 0.334558 |
VDSS | 5.078 |
FU | 0.695136 |
CYP1A2-inh | 0.128 |
CYP1A2-sub | 0.111 |
CYP2c19-inh | 0.121 |
CYP2c19-sub | 0.154 |
CYP2c9-inh | 0.036 |
CYP2c9-sub | 0.593 |
CYP2d6-inh | 0.072 |
CYP2d6-sub | 0.882 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.117 |
CL | 15.733 |
T12 | 0.9 |
hERG | 0.025 |
Ames | 0.103 |
ROA | 0.497 |
SkinSen | 0.576 |
Carcinogencity | 0.531 |
EI | 0.046 |
Respiratory | 0.283 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.691184 |