Chemoinformaics analysis of LUCIDIN-3-BETA-PRIMEVEROSIDE


Molecular Weight 564.496 nRot 6
Heavy Atom Molecular Weight 536.272 nRig 29
Exact Molecular Weight 564.148 nRing 5
Solubility: LogS -2.951 nHRing 2
Solubility: LogP -0.3 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 68 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 40 No. of Aromatic Carbocycles 2
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 2
No. of Carbon atom 26 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 14 No. of Arom Bond 12
nHA 14 APOL 73.3182
nHD 8 BPOL 36.7698
QED 0.095
Synth 4.824
Natural Product Likeliness 1.724
NR-PPAR-gamma 0.921
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.832
HIA 0.995
CACO-2 -6.427
MDCK 0.00000931
BBB 0.258
PPB 0.836924
VDSS 0.522
FU 0.13302
CYP1A2-inh 0.009
CYP1A2-sub 0.016
CYP2c19-inh 0.007
CYP2c19-sub 0.066
CYP2c9-inh 0
CYP2c9-sub 0.082
CYP2d6-inh 0.002
CYP2d6-sub 0.131
CYP3a4-inh 0.003
CYP3a4-sub 0.002
CL 1.069
T12 0.202
hERG 0.005
Ames 0.73
ROA 0.008
SkinSen 0.268
Carcinogencity 0.363
EI 0.02
Respiratory 0.071
NR-Aromatase 0.665
Antiviral Yes
Prediction 0.862411