Chemoinformaics analysis of (14AR)-2,3,6-TRIMETHOXY-11,12,13,14,14A,15-HEXAHYDRO-9H-PHENANTHRO[9,10-B]QUINOLIZINE
Molecular Weight | 377.484 | nRot | 3 |
Heavy Atom Molecular Weight | 350.268 | nRig | 26 |
Exact Molecular Weight | 377.199 | nRing | 5 |
Solubility: LogS | -4.914 | nHRing | 2 |
Solubility: LogP | 4.937 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 3 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 24 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 14 |
No. of Oxygen atom | 3 | No. of Arom Bond | 16 |
nHA | 4 | APOL | 61.5894 |
nHD | 0 | BPOL | 34.0046 |
QED | 0.606 |
Synth | 2.873 |
Natural Product Likeliness | 0.393 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.984 |
Pgp-sub | 0.899 |
HIA | 0.003 |
CACO-2 | -4.907 |
MDCK | 0.0000228 |
BBB | 0.914 |
PPB | 0.823887 |
VDSS | 1.632 |
FU | 0.0366151 |
CYP1A2-inh | 0.57 |
CYP1A2-sub | 0.98 |
CYP2c19-inh | 0.14 |
CYP2c19-sub | 0.947 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.814 |
CYP2d6-inh | 0.982 |
CYP2d6-sub | 0.942 |
CYP3a4-inh | 0.057 |
CYP3a4-sub | 0.879 |
CL | 9.729 |
T12 | 0.19 |
hERG | 0.888 |
Ames | 0.787 |
ROA | 0.605 |
SkinSen | 0.954 |
Carcinogencity | 0.175 |
EI | 0.014 |
Respiratory | 0.95 |
NR-Aromatase | 0.728 |
Antiviral | Yes |
Prediction | 0.650191 |