Chemoinformaics analysis of 5,6-Dehydrokawain
Molecular Weight | 228.247 | nRot | 3 |
Heavy Atom Molecular Weight | 216.151 | nRig | 14 |
Exact Molecular Weight | 228.079 | nRing | 2 |
Solubility: LogS | -3.677 | nHRing | 1 |
Solubility: LogP | 2.596 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 3 | No. of Arom Bond | 12 |
nHA | 3 | APOL | 33.7875 |
nHD | 0 | BPOL | 16.3785 |
QED | 0.81 |
Synth | 2.133 |
Natural Product Likeliness | 0.606 |
NR-PPAR-gamma | 0.028 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.992 |
Pgp-sub | 0.015 |
HIA | 0.014 |
CACO-2 | -4.775 |
MDCK | 0.0000138 |
BBB | 0.224 |
PPB | 0.950835 |
VDSS | 0.614 |
FU | 0.0329024 |
CYP1A2-inh | 0.984 |
CYP1A2-sub | 0.936 |
CYP2c19-inh | 0.852 |
CYP2c19-sub | 0.075 |
CYP2c9-inh | 0.312 |
CYP2c9-sub | 0.903 |
CYP2d6-inh | 0.122 |
CYP2d6-sub | 0.88 |
CYP3a4-inh | 0.203 |
CYP3a4-sub | 0.268 |
CL | 9.192 |
T12 | 0.53 |
hERG | 0.288 |
Ames | 0.12 |
ROA | 0.047 |
SkinSen | 0.443 |
Carcinogencity | 0.68 |
EI | 0.987 |
Respiratory | 0.103 |
NR-Aromatase | 0.096 |
Antiviral | No |
Prediction | 0.765479 |