Chemoinformaics analysis of (25S)-25,27-DIHYDROPHYSALIN A


Molecular Weight 528.554 nRot 0
Heavy Atom Molecular Weight 496.298 nRig 37
Exact Molecular Weight 528.2 nRing 7
Solubility: LogS -3.864 nHRing 4
Solubility: LogP 1.543 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 70 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 1
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 4
No. of Carbon atom 28 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 10 APOL 76.1174
nHD 3 BPOL 40.7826
QED 0.379
Synth 7.26
Natural Product Likeliness 3.622
NR-PPAR-gamma 0.55
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.987
Pgp-sub 0.903
HIA 0.748
CACO-2 -5.331
MDCK 0.0000132
BBB 0.826
PPB 0.565815
VDSS 0.707
FU 0.399259
CYP1A2-inh 0.001
CYP1A2-sub 0.962
CYP2c19-inh 0.015
CYP2c19-sub 0.785
CYP2c9-inh 0.009
CYP2c9-sub 0.028
CYP2d6-inh 0.001
CYP2d6-sub 0.091
CYP3a4-inh 0.378
CYP3a4-sub 0.93
CL 4.747
T12 0.069
hERG 0.048
Ames 0.028
ROA 0.996
SkinSen 0.018
Carcinogencity 0.899
EI 0.007
Respiratory 0.955
NR-Aromatase 0.933
Antiviral Yes
Prediction 0.807335