Chemoinformaics analysis of Caswell No. 264AB
Molecular Weight | 204.357 | nRot | 1 |
Heavy Atom Molecular Weight | 180.165 | nRig | 12 |
Exact Molecular Weight | 204.188 | nRing | 3 |
Solubility: LogS | -5.242 | nHRing | 0 |
Solubility: LogP | 5.156 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 39 | 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 | 24 | 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 | 41.053 |
nHD | 0 | BPOL | 24.077 |
QED | 0.559 |
Synth | 4.948 |
Natural Product Likeliness | 3.131 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.003 |
CACO-2 | -4.353 |
MDCK | 0.0000239 |
BBB | 0.251 |
PPB | 0.967188 |
VDSS | 3.155 |
FU | 0.0303813 |
CYP1A2-inh | 0.797 |
CYP1A2-sub | 0.204 |
CYP2c19-inh | 0.295 |
CYP2c19-sub | 0.897 |
CYP2c9-inh | 0.432 |
CYP2c9-sub | 0.112 |
CYP2d6-inh | 0.032 |
CYP2d6-sub | 0.254 |
CYP3a4-inh | 0.493 |
CYP3a4-sub | 0.428 |
CL | 14.528 |
T12 | 0.184 |
hERG | 0.091 |
Ames | 0.007 |
ROA | 0.187 |
SkinSen | 0.26 |
Carcinogencity | 0.054 |
EI | 0.73 |
Respiratory | 0.697 |
NR-Aromatase | 0.01 |
Antiviral | Yes |
Prediction | 0.910264 |