Chemoinformaics analysis of woodfordin C
Molecular Weight | 1721.19 | nRot | 7 |
Heavy Atom Molecular Weight | 1668.78 | nRig | 99 |
Exact Molecular Weight | 1720.16 | nRing | 14 |
Solubility: LogS | -2.06 | nHRing | 5 |
Solubility: LogP | 2.229 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 9 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 175 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 123 | No. of Aromatic Carbocycles | 9 |
nHetero | 48 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 8 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 75 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 54 |
No. of Oxygen atom | 48 | No. of Arom Bond | 54 |
nHA | 48 | APOL | 198.419 |
nHD | 26 | BPOL | 81.6788 |
QED | 0.047 |
Synth | 8.39 |
Natural Product Likeliness | 0.786 |
NR-PPAR-gamma | 0.011 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.335 |
Pgp-sub | 0 |
HIA | 1 |
CACO-2 | -7.831 |
MDCK | 0.00000455 |
BBB | 0 |
PPB | 0.935481 |
VDSS | -0.2 |
FU | 3.28652 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.004 |
CYP2c9-inh | 0.066 |
CYP2c9-sub | 0.001 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.014 |
CYP3a4-inh | 0 |
CYP3a4-sub | 0 |
CL | 9.694 |
T12 | 0.991 |
hERG | 0.001 |
Ames | 0.018 |
ROA | 0 |
SkinSen | 0.975 |
Carcinogencity | 0.001 |
EI | 0.972 |
Respiratory | 0 |
NR-Aromatase | 0.051 |
Antiviral | Yes |
Prediction | 0.701938 |