Chemoinformaics analysis of 14-ACETYLNEOLINE
Molecular Weight | 479.614 | nRot | 6 |
Heavy Atom Molecular Weight | 438.286 | nRig | 25 |
Exact Molecular Weight | 479.288 | nRing | 6 |
Solubility: LogS | -2.921 | nHRing | 1 |
Solubility: LogP | 0.978 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 75 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 41 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 26 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 77.4725 |
nHD | 2 | BPOL | 50.6535 |
QED | 0.546 |
Synth | 7.091 |
Natural Product Likeliness | 3.624 |
NR-PPAR-gamma | 0.001 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.872 |
Pgp-sub | 0.556 |
HIA | 0.924 |
CACO-2 | -5.145 |
MDCK | 0.0000578 |
BBB | 0.133 |
PPB | 0.143791 |
VDSS | 1.679 |
FU | 0.697857 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.198 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.789 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.025 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.266 |
CYP3a4-inh | 0.054 |
CYP3a4-sub | 0.442 |
CL | 5.821 |
T12 | 0.023 |
hERG | 0.04 |
Ames | 0.052 |
ROA | 0.622 |
SkinSen | 0.017 |
Carcinogencity | 0.02 |
EI | 0.004 |
Respiratory | 0.983 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.715823 |