Chemoinformaics analysis of 4,10-Dihydroxy-2-oxo-1(5)-guaien-12,6-olide


Molecular Weight 320.341 nRot 3
Heavy Atom Molecular Weight 300.181 nRig 20
Exact Molecular Weight 320.126 nRing 2
Solubility: LogS -2.277 nHRing 1
Solubility: LogP 0.584 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 43 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 46.5379
nHD 1 BPOL 26.1401
QED 0.451
Synth 5.047
Natural Product Likeliness 3.514
NR-PPAR-gamma 0.208
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.481
CACO-2 -5.05
MDCK 0.000132954
BBB 0.86
PPB 0.565423
VDSS 0.742
FU 0.444254
CYP1A2-inh 0.032
CYP1A2-sub 0.082
CYP2c19-inh 0.013
CYP2c19-sub 0.07
CYP2c9-inh 0.033
CYP2c9-sub 0.065
CYP2d6-inh 0.003
CYP2d6-sub 0.116
CYP3a4-inh 0.048
CYP3a4-sub 0.224
CL 11.33
T12 0.321
hERG 0.007
Ames 0.012
ROA 0.942
SkinSen 0.155
Carcinogencity 0.544
EI 0.065
Respiratory 0.865
NR-Aromatase 0.12
Antiviral Yes
Prediction 0.878073