Chemoinformaics analysis of Jatrophon
Molecular Weight | 312.409 | nRot | 0 |
Heavy Atom Molecular Weight | 288.217 | nRig | 20 |
Exact Molecular Weight | 312.173 | nRing | 3 |
Solubility: LogS | -4.096 | nHRing | 2 |
Solubility: LogP | 3.286 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 51.809 |
nHD | 0 | BPOL | 27.549 |
QED | 0.681 |
Synth | 6.488 |
Natural Product Likeliness | 1.928 |
NR-PPAR-gamma | 0.316 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.995 |
Pgp-sub | 0.004 |
HIA | 0.02 |
CACO-2 | -4.713 |
MDCK | 0.0000217 |
BBB | 0.105 |
PPB | 0.877656 |
VDSS | 2.568 |
FU | 0.0808578 |
CYP1A2-inh | 0.031 |
CYP1A2-sub | 0.145 |
CYP2c19-inh | 0.066 |
CYP2c19-sub | 0.831 |
CYP2c9-inh | 0.136 |
CYP2c9-sub | 0.059 |
CYP2d6-inh | 0.032 |
CYP2d6-sub | 0.053 |
CYP3a4-inh | 0.608 |
CYP3a4-sub | 0.906 |
CL | 5.132 |
T12 | 0.812 |
hERG | 0.034 |
Ames | 0.042 |
ROA | 0.313 |
SkinSen | 0.653 |
Carcinogencity | 0.917 |
EI | 0.129 |
Respiratory | 0.918 |
NR-Aromatase | 0.786 |
Antiviral | No |
Prediction | 0.71688 |