Chemoinformaics analysis of sarcorucinine D
Molecular Weight | 484.725 | nRot | 5 |
Heavy Atom Molecular Weight | 436.341 | nRig | 23 |
Exact Molecular Weight | 484.366 | nRing | 4 |
Solubility: LogS | -4.808 | nHRing | 0 |
Solubility: LogP | 5.187 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 86.7121 |
nHD | 1 | BPOL | 53.9059 |
QED | 0.318 |
Synth | 4.854 |
Natural Product Likeliness | 2.115 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.998 |
Pgp-sub | 0.528 |
HIA | 0.023 |
CACO-2 | -4.819 |
MDCK | 0.0000136 |
BBB | 0.196 |
PPB | 0.665079 |
VDSS | 1.196 |
FU | 0.273924 |
CYP1A2-inh | 0.204 |
CYP1A2-sub | 0.634 |
CYP2c19-inh | 0.527 |
CYP2c19-sub | 0.894 |
CYP2c9-inh | 0.597 |
CYP2c9-sub | 0.071 |
CYP2d6-inh | 0.816 |
CYP2d6-sub | 0.891 |
CYP3a4-inh | 0.927 |
CYP3a4-sub | 0.616 |
CL | 7.072 |
T12 | 0.111 |
hERG | 0.229 |
Ames | 0.01 |
ROA | 0.939 |
SkinSen | 0.594 |
Carcinogencity | 0.666 |
EI | 0.02 |
Respiratory | 0.984 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.626337 |