Chemoinformaics analysis of DIHYDROSAMIDIN
Molecular Weight | 388.416 | nRot | 4 |
Heavy Atom Molecular Weight | 364.224 | nRig | 19 |
Exact Molecular Weight | 388.152 | nRing | 3 |
Solubility: LogS | -3.85 | nHRing | 2 |
Solubility: LogP | 3.657 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 7 | No. of Arom Bond | 11 |
nHA | 7 | APOL | 56.687 |
nHD | 0 | BPOL | 33.625 |
QED | 0.584 |
Synth | 3.571 |
Natural Product Likeliness | 2.103 |
NR-PPAR-gamma | 0.074 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.993 |
Pgp-sub | 0.001 |
HIA | 0.02 |
CACO-2 | -4.716 |
MDCK | 0.0000356 |
BBB | 0.175 |
PPB | 0.868958 |
VDSS | 0.69 |
FU | 0.133837 |
CYP1A2-inh | 0.085 |
CYP1A2-sub | 0.102 |
CYP2c19-inh | 0.535 |
CYP2c19-sub | 0.254 |
CYP2c9-inh | 0.662 |
CYP2c9-sub | 0.3 |
CYP2d6-inh | 0.156 |
CYP2d6-sub | 0.091 |
CYP3a4-inh | 0.463 |
CYP3a4-sub | 0.377 |
CL | 4.235 |
T12 | 0.642 |
hERG | 0.006 |
Ames | 0.13 |
ROA | 0.351 |
SkinSen | 0.087 |
Carcinogencity | 0.904 |
EI | 0.013 |
Respiratory | 0.041 |
NR-Aromatase | 0.91 |
Antiviral | Yes |
Prediction | 0.601709 |