Chemoinformaics analysis of 3",4"- (O-diacetylafzelin


Molecular Weight 516.455 nRot 5
Heavy Atom Molecular Weight 492.263 nRig 26
Exact Molecular Weight 516.127 nRing 4
Solubility: LogS -4.362 nHRing 2
Solubility: LogP 2.436 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 61 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 37 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 25 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 12 No. of Arom Bond 17
nHA 12 APOL 67.377
nHD 4 BPOL 35.361
QED 0.362
Synth 4.068
Natural Product Likeliness 1.962
NR-PPAR-gamma 0.944
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.518
Pgp-sub 0.036
HIA 0.277
CACO-2 -5.688
MDCK 0.0000384
BBB 0.016
PPB 0.863038
VDSS 0.79
FU 0.219582
CYP1A2-inh 0.145
CYP1A2-sub 0.059
CYP2c19-inh 0.057
CYP2c19-sub 0.054
CYP2c9-inh 0.152
CYP2c9-sub 0.688
CYP2d6-inh 0.922
CYP2d6-sub 0.149
CYP3a4-inh 0.646
CYP3a4-sub 0.081
CL 1.505
T12 0.867
hERG 0.015
Ames 0.572
ROA 0.098
SkinSen 0.05
Carcinogencity 0.14
EI 0.051
Respiratory 0.028
NR-Aromatase 0.921
Antiviral Yes
Prediction 0.929852