Chemoinformaics analysis of 16beta,17-Dihydroxy-ent-kaurane-19-oic acid
Molecular Weight | 336.472 | nRot | 2 |
Heavy Atom Molecular Weight | 304.216 | nRig | 20 |
Exact Molecular Weight | 336.23 | nRing | 4 |
Solubility: LogS | -3.203 | nHRing | 0 |
Solubility: LogP | 2.68 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 57.9454 |
nHD | 3 | BPOL | 32.9706 |
QED | 0.723 |
Synth | 5.644 |
Natural Product Likeliness | 3.343 |
NR-PPAR-gamma | 0.571 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.029 |
Pgp-sub | 0 |
HIA | 0.01 |
CACO-2 | -5.357 |
MDCK | 0.0000179 |
BBB | 0.467 |
PPB | 0.918322 |
VDSS | 0.647 |
FU | 0.0868823 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.732 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.767 |
CYP2c9-inh | 0.053 |
CYP2c9-sub | 0.128 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.168 |
CYP3a4-inh | 0.178 |
CYP3a4-sub | 0.059 |
CL | 1.962 |
T12 | 0.339 |
hERG | 0.008 |
Ames | 0.014 |
ROA | 0.034 |
SkinSen | 0.046 |
Carcinogencity | 0.051 |
EI | 0.095 |
Respiratory | 0.686 |
NR-Aromatase | 0.856 |
Antiviral | Yes |
Prediction | 0.638014 |