Chemoinformaics analysis of Fisetinidol-4alpha-ol


Molecular Weight 290.271 nRot 1
Heavy Atom Molecular Weight 276.159 nRig 17
Exact Molecular Weight 290.079 nRing 3
Solubility: LogS -2.977 nHRing 1
Solubility: LogP 0.858 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 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 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 39.1971
nHD 5 BPOL 15.7809
QED 0.507
Synth 3.468
Natural Product Likeliness 2.196
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.015
HIA 0.058
CACO-2 -6.069
MDCK 0.00000456
BBB 0.025
PPB 0.907168
VDSS 0.868
FU 0.111843
CYP1A2-inh 0.185
CYP1A2-sub 0.087
CYP2c19-inh 0.062
CYP2c19-sub 0.062
CYP2c9-inh 0.193
CYP2c9-sub 0.888
CYP2d6-inh 0.261
CYP2d6-sub 0.466
CYP3a4-inh 0.392
CYP3a4-sub 0.211
CL 12.601
T12 0.841
hERG 0.029
Ames 0.645
ROA 0.434
SkinSen 0.931
Carcinogencity 0.188
EI 0.686
Respiratory 0.06
NR-Aromatase 0.482
Antiviral Yes
Prediction 0.901727