Chemoinformaics analysis of Clausmarin A
Molecular Weight | 398.499 | nRot | 3 |
Heavy Atom Molecular Weight | 368.259 | nRig | 23 |
Exact Molecular Weight | 398.209 | nRing | 4 |
Solubility: LogS | -4.949 | nHRing | 3 |
Solubility: LogP | 4.887 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 24 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 5 | No. of Arom Bond | 11 |
nHA | 5 | APOL | 64.0938 |
nHD | 1 | BPOL | 36.1722 |
QED | 0.618 |
Synth | 4.394 |
Natural Product Likeliness | 2.457 |
NR-PPAR-gamma | 0.931 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0.002 |
HIA | 0.015 |
CACO-2 | -4.779 |
MDCK | 0.0000191 |
BBB | 0.047 |
PPB | 0.937305 |
VDSS | 1.111 |
FU | 0.0483268 |
CYP1A2-inh | 0.112 |
CYP1A2-sub | 0.73 |
CYP2c19-inh | 0.175 |
CYP2c19-sub | 0.733 |
CYP2c9-inh | 0.314 |
CYP2c9-sub | 0.245 |
CYP2d6-inh | 0.089 |
CYP2d6-sub | 0.668 |
CYP3a4-inh | 0.551 |
CYP3a4-sub | 0.366 |
CL | 2.164 |
T12 | 0.088 |
hERG | 0.013 |
Ames | 0.014 |
ROA | 0.215 |
SkinSen | 0.126 |
Carcinogencity | 0.255 |
EI | 0.019 |
Respiratory | 0.159 |
NR-Aromatase | 0.93 |
Antiviral | Yes |
Prediction | 0.67379 |