Chemoinformaics analysis of Ambrosic acid
Molecular Weight | 264.321 | nRot | 2 |
Heavy Atom Molecular Weight | 244.161 | nRig | 16 |
Exact Molecular Weight | 264.136 | nRing | 3 |
Solubility: LogS | -2.129 | nHRing | 2 |
Solubility: LogP | 1.164 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 15 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 41.5939 |
nHD | 1 | BPOL | 23.5361 |
QED | 0.776 |
Synth | 5.949 |
Natural Product Likeliness | 3.264 |
NR-PPAR-gamma | 0.026 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.001 |
HIA | 0.03 |
CACO-2 | -5.384 |
MDCK | 0.0000182 |
BBB | 0.251 |
PPB | 0.566026 |
VDSS | 0.298 |
FU | 0.517084 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.873 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.491 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.169 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.151 |
CYP3a4-inh | 0.035 |
CYP3a4-sub | 0.191 |
CL | 7.742 |
T12 | 0.846 |
hERG | 0.019 |
Ames | 0.673 |
ROA | 0.859 |
SkinSen | 0.751 |
Carcinogencity | 0.871 |
EI | 0.931 |
Respiratory | 0.968 |
NR-Aromatase | 0.859 |
Antiviral | Yes |
Prediction | 0.798212 |