Chemoinformaics analysis of ITRABIN
Molecular Weight | 596.89 | nRot | 23 |
Heavy Atom Molecular Weight | 532.378 | nRig | 16 |
Exact Molecular Weight | 596.465 | nRing | 3 |
Solubility: LogS | -3.907 | nHRing | 3 |
Solubility: LogP | 7.784 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 106 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 64 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 35 | 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 | 106.739 |
nHD | 3 | BPOL | 70.2812 |
QED | 0.085 |
Synth | 4.719 |
Natural Product Likeliness | 1.532 |
NR-PPAR-gamma | 0.503 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.018 |
Pgp-sub | 0.009 |
HIA | 0.082 |
CACO-2 | -5.126 |
MDCK | 0.00000514 |
BBB | 0.012 |
PPB | 0.967429 |
VDSS | 1.21 |
FU | 0.0195919 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.349 |
CYP2c19-inh | 0.053 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.052 |
CYP2c9-sub | 0.938 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.103 |
CYP3a4-inh | 0.159 |
CYP3a4-sub | 0.039 |
CL | 6.32 |
T12 | 0.025 |
hERG | 0.239 |
Ames | 0.121 |
ROA | 0.409 |
SkinSen | 0.954 |
Carcinogencity | 0.028 |
EI | 0.01 |
Respiratory | 0.839 |
NR-Aromatase | 0.562 |
Antiviral | No |
Prediction | 0.693519 |