Chemoinformaics analysis of 23-HYDROXYPHYSALOLACTONE


Molecular Weight 555.064 nRot 2
Heavy Atom Molecular Weight 515.752 nRig 30
Exact Molecular Weight 554.228 nRing 5
Solubility: LogS -2.892 nHRing 1
Solubility: LogP 1.552 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 77 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 39 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 9 APOL 82.1629
nHD 6 BPOL 43.1071
QED 0.293
Synth 5.838
Natural Product Likeliness 2.298
NR-PPAR-gamma 0.018
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.132
Pgp-sub 0.052
HIA 0.071
CACO-2 -5.259
MDCK 0.0000149
BBB 1
PPB 0.620217
VDSS 0.71
FU 0.388883
CYP1A2-inh 0.003
CYP1A2-sub 0.958
CYP2c19-inh 0.015
CYP2c19-sub 0.821
CYP2c9-inh 0.008
CYP2c9-sub 0.056
CYP2d6-inh 0.001
CYP2d6-sub 0.079
CYP3a4-inh 0.327
CYP3a4-sub 0.931
CL 3.156
T12 0.129
hERG 0.025
Ames 0.019
ROA 0.997
SkinSen 0.015
Carcinogencity 0.31
EI 0.007
Respiratory 0.577
NR-Aromatase 0.95
Antiviral Yes
Prediction 0.812925