Chemoinformaics analysis of Acetylandromedol
Molecular Weight | 412.523 | nRot | 1 |
Heavy Atom Molecular Weight | 376.235 | nRig | 20 |
Exact Molecular Weight | 412.246 | nRing | 4 |
Solubility: LogS | -2.745 | nHRing | 0 |
Solubility: LogP | 1.027 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 65 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 66.3586 |
nHD | 5 | BPOL | 38.7195 |
QED | 0.402 |
Synth | 6.207 |
Natural Product Likeliness | 3.096 |
NR-PPAR-gamma | 0.092 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.064 |
Pgp-sub | 0.467 |
HIA | 0.908 |
CACO-2 | -5.078 |
MDCK | 0.000176498 |
BBB | 0.77 |
PPB | 0.22321 |
VDSS | 1.092 |
FU | 0.55608 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.097 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.564 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.195 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.139 |
CYP3a4-inh | 0.097 |
CYP3a4-sub | 0.123 |
CL | 1.989 |
T12 | 0.133 |
hERG | 0.028 |
Ames | 0.044 |
ROA | 0.63 |
SkinSen | 0.016 |
Carcinogencity | 0.028 |
EI | 0.009 |
Respiratory | 0.156 |
NR-Aromatase | 0.21 |
Antiviral | Yes |
Prediction | 0.636987 |