Chemoinformaics analysis of ent-7alpha-Hydroxykaur-16-en-19-oic acid
Molecular Weight | 318.457 | nRot | 1 |
Heavy Atom Molecular Weight | 288.217 | nRig | 21 |
Exact Molecular Weight | 318.219 | nRing | 4 |
Solubility: LogS | -3.642 | nHRing | 0 |
Solubility: LogP | 3.091 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 30 | 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 | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 55.8098 |
nHD | 2 | BPOL | 30.9642 |
QED | 0.718 |
Synth | 5.64 |
Natural Product Likeliness | 3.358 |
NR-PPAR-gamma | 0.047 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.027 |
Pgp-sub | 0.016 |
HIA | 0.008 |
CACO-2 | -5.066 |
MDCK | 0.0000199 |
BBB | 0.833 |
PPB | 0.775419 |
VDSS | 0.313 |
FU | 0.21724 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.146 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.596 |
CYP2c9-inh | 0.026 |
CYP2c9-sub | 0.126 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.154 |
CYP3a4-inh | 0.137 |
CYP3a4-sub | 0.114 |
CL | 1.642 |
T12 | 0.504 |
hERG | 0.062 |
Ames | 0.019 |
ROA | 0.959 |
SkinSen | 0.916 |
Carcinogencity | 0.821 |
EI | 0.785 |
Respiratory | 0.957 |
NR-Aromatase | 0.601 |
Antiviral | No |
Prediction | 0.67054 |