Chemoinformaics analysis of isopongaflavone/candidin


Molecular Weight 334.371 nRot 2
Heavy Atom Molecular Weight 316.227 nRig 23
Exact Molecular Weight 334.121 nRing 4
Solubility: LogS -5.75 nHRing 2
Solubility: LogP 5.097 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 4 No. of Arom Bond 17
nHA 4 APOL 50.2803
nHD 0 BPOL 24.1337
QED 0.684
Synth 2.647
Natural Product Likeliness 1.933
NR-PPAR-gamma 0.926
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 1
Pgp-sub 0
HIA 0.01
CACO-2 -4.657
MDCK 0.0000165
BBB 0.027
PPB 0.94433
VDSS 0.59
FU 0.0423412
CYP1A2-inh 0.909
CYP1A2-sub 0.767
CYP2c19-inh 0.933
CYP2c19-sub 0.181
CYP2c9-inh 0.915
CYP2c9-sub 0.891
CYP2d6-inh 0.669
CYP2d6-sub 0.737
CYP3a4-inh 0.794
CYP3a4-sub 0.259
CL 3.19
T12 0.181
hERG 0.034
Ames 0.609
ROA 0.326
SkinSen 0.47
Carcinogencity 0.891
EI 0.085
Respiratory 0.943
NR-Aromatase 0.929
Antiviral Yes
Prediction 0.833183