Chemoinformaics analysis of Chlorohyssopifolin A
Molecular Weight | 435.3 | nRot | 4 |
Heavy Atom Molecular Weight | 411.108 | nRig | 19 |
Exact Molecular Weight | 434.09 | nRing | 3 |
Solubility: LogS | -2.733 | nHRing | 1 |
Solubility: LogP | 1.504 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 57.707 |
nHD | 3 | BPOL | 30.305 |
QED | 0.26 |
Synth | 5.296 |
Natural Product Likeliness | 3.322 |
NR-PPAR-gamma | 0.49 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.008 |
HIA | 0.77 |
CACO-2 | -5.884 |
MDCK | 0.000129046 |
BBB | 0.739 |
PPB | 0.68589 |
VDSS | 0.551 |
FU | 0.247003 |
CYP1A2-inh | 0.039 |
CYP1A2-sub | 0.106 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.202 |
CYP2c9-inh | 0.015 |
CYP2c9-sub | 0.034 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.052 |
CYP3a4-inh | 0.247 |
CYP3a4-sub | 0.251 |
CL | 5.818 |
T12 | 0.426 |
hERG | 0.036 |
Ames | 0.057 |
ROA | 0.659 |
SkinSen | 0.393 |
Carcinogencity | 0.795 |
EI | 0.067 |
Respiratory | 0.983 |
NR-Aromatase | 0.957 |
Antiviral | Yes |
Prediction | 0.710679 |