Chemoinformaics analysis of Amorpha-4,7(11)-dien-8-one
Molecular Weight | 218.34 | nRot | 0 |
Heavy Atom Molecular Weight | 196.164 | nRig | 13 |
Exact Molecular Weight | 218.167 | nRing | 2 |
Solubility: LogS | -4.045 | nHRing | 0 |
Solubility: LogP | 4.137 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 40.5214 |
nHD | 0 | BPOL | 22.9386 |
QED | 0.445 |
Synth | 4.103 |
Natural Product Likeliness | 2.148 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.551 |
Pgp-sub | 0.002 |
HIA | 0.011 |
CACO-2 | -4.563 |
MDCK | 0.0000181 |
BBB | 0.313 |
PPB | 0.96853 |
VDSS | 2.286 |
FU | 0.037023 |
CYP1A2-inh | 0.689 |
CYP1A2-sub | 0.803 |
CYP2c19-inh | 0.778 |
CYP2c19-sub | 0.919 |
CYP2c9-inh | 0.575 |
CYP2c9-sub | 0.098 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.178 |
CYP3a4-inh | 0.392 |
CYP3a4-sub | 0.6 |
CL | 8.437 |
T12 | 0.203 |
hERG | 0.025 |
Ames | 0.045 |
ROA | 0.538 |
SkinSen | 0.243 |
Carcinogencity | 0.251 |
EI | 0.124 |
Respiratory | 0.964 |
NR-Aromatase | 0.02 |
Antiviral | Yes |
Prediction | 0.840495 |