Chemoinformaics analysis of Raceanisodamine
Molecular Weight | 305.374 | nRot | 4 |
Heavy Atom Molecular Weight | 282.19 | nRig | 16 |
Exact Molecular Weight | 305.163 | nRing | 3 |
Solubility: LogS | -1.396 | nHRing | 2 |
Solubility: LogP | 1.053 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 17 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 48.0342 |
nHD | 2 | BPOL | 27.3878 |
QED | 0.809 |
Synth | 4.467 |
Natural Product Likeliness | 1.624 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.768 |
HIA | 0.062 |
CACO-2 | -5.424 |
MDCK | 0.000198796 |
BBB | 0.175 |
PPB | 0.350756 |
VDSS | 2.17 |
FU | 0.676694 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.076 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.845 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.266 |
CYP2d6-inh | 0.206 |
CYP2d6-sub | 0.683 |
CYP3a4-inh | 0.085 |
CYP3a4-sub | 0.531 |
CL | 6.336 |
T12 | 0.298 |
hERG | 0.117 |
Ames | 0.076 |
ROA | 0.032 |
SkinSen | 0.672 |
Carcinogencity | 0.199 |
EI | 0.022 |
Respiratory | 0.902 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.805406 |