Chemoinformaics analysis of LANTABETULIC-ACID
Molecular Weight | 568.795 | nRot | 3 |
Heavy Atom Molecular Weight | 516.379 | nRig | 32 |
Exact Molecular Weight | 568.376 | nRing | 7 |
Solubility: LogS | -5.028 | nHRing | 2 |
Solubility: LogP | 5.915 | No. of Aliphatic Rings | 7 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 93 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 35 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 97.9352 |
nHD | 2 | BPOL | 57.3748 |
QED | 0.215 |
Synth | 6.475 |
Natural Product Likeliness | 3.335 |
NR-PPAR-gamma | 0.97 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0 |
HIA | 0.116 |
CACO-2 | -5.286 |
MDCK | 0.0000184 |
BBB | 0.996 |
PPB | 0.975868 |
VDSS | 1.04 |
FU | 0.0418539 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.551 |
CYP2c19-inh | 0.115 |
CYP2c19-sub | 0.925 |
CYP2c9-inh | 0.368 |
CYP2c9-sub | 0.245 |
CYP2d6-inh | 0.029 |
CYP2d6-sub | 0.31 |
CYP3a4-inh | 0.396 |
CYP3a4-sub | 0.57 |
CL | 7.594 |
T12 | 0.012 |
hERG | 0.002 |
Ames | 0.015 |
ROA | 0.151 |
SkinSen | 0.019 |
Carcinogencity | 0.193 |
EI | 0.08 |
Respiratory | 0.978 |
NR-Aromatase | 0.831 |
Antiviral | Yes |
Prediction | 0.694759 |