Chemoinformaics analysis of LUCIDENIC-ACID-E-2


Molecular Weight 516.631 nRot 5
Heavy Atom Molecular Weight 476.311 nRig 25
Exact Molecular Weight 516.272 nRing 4
Solubility: LogS -4.542 nHRing 0
Solubility: LogP 2.819 No. of Aliphatic Rings 4
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 77 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 37 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 7 APOL 81.5177
nHD 2 BPOL 46.2043
QED 0.529
Synth 5.037
Natural Product Likeliness 2.96
NR-PPAR-gamma 0.875
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.906
Pgp-sub 0.005
HIA 0.038
CACO-2 -5.379
MDCK 0.0000276
BBB 0.741
PPB 0.817476
VDSS 0.274
FU 0.176743
CYP1A2-inh 0.002
CYP1A2-sub 0.219
CYP2c19-inh 0.015
CYP2c19-sub 0.824
CYP2c9-inh 0.041
CYP2c9-sub 0.924
CYP2d6-inh 0.002
CYP2d6-sub 0.099
CYP3a4-inh 0.04
CYP3a4-sub 0.324
CL 5.833
T12 0.47
hERG 0.001
Ames 0.043
ROA 0.119
SkinSen 0.038
Carcinogencity 0.033
EI 0.024
Respiratory 0.785
NR-Aromatase 0.753
Antiviral Yes
Prediction 0.821314