Chemoinformaics analysis of Fistucacidin (3,4,7,8,4’-pentahydroxyflavan)


Molecular Weight 302.238 nRot 1
Heavy Atom Molecular Weight 292.158 nRig 18
Exact Molecular Weight 302.043 nRing 3
Solubility: LogS -3.82 nHRing 1
Solubility: LogP 1.852 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 37.3319
nHD 5 BPOL 12.6361
QED 0.434
Synth 2.56
Natural Product Likeliness 1.338
NR-PPAR-gamma 0.964
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.009
Pgp-sub 0.001
HIA 0.016
CACO-2 -5.341
MDCK 0.00000904
BBB 0.004
PPB 0.963563
VDSS 0.573
FU 0.0831296
CYP1A2-inh 0.881
CYP1A2-sub 0.095
CYP2c19-inh 0.028
CYP2c19-sub 0.044
CYP2c9-inh 0.548
CYP2c9-sub 0.276
CYP2d6-inh 0.101
CYP2d6-sub 0.174
CYP3a4-inh 0.147
CYP3a4-sub 0.044
CL 8.954
T12 0.935
hERG 0.016
Ames 0.84
ROA 0.108
SkinSen 0.933
Carcinogencity 0.192
EI 0.922
Respiratory 0.054
NR-Aromatase 0.935
Antiviral Yes
Prediction 0.727802