Chemoinformaics analysis of SECOLOGANATE
Molecular Weight | 374.342 | nRot | 7 |
Heavy Atom Molecular Weight | 352.166 | nRig | 15 |
Exact Molecular Weight | 374.121 | nRing | 2 |
Solubility: LogS | -0.398 | nHRing | 2 |
Solubility: LogP | -1.702 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 16 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 49.4094 |
nHD | 5 | BPOL | 29.0146 |
QED | 0.252 |
Synth | 4.74 |
Natural Product Likeliness | 3.028 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.011 |
HIA | 0.963 |
CACO-2 | -6.026 |
MDCK | 0.000169442 |
BBB | 0.781 |
PPB | 0.358736 |
VDSS | 0.236 |
FU | 0.607225 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.024 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.048 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.094 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.112 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.041 |
CL | 1.709 |
T12 | 0.642 |
hERG | 0.016 |
Ames | 0.04 |
ROA | 0.176 |
SkinSen | 0.045 |
Carcinogencity | 0.779 |
EI | 0.009 |
Respiratory | 0.665 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.692881 |