Chemoinformaics analysis of GANODERIC-ACIDS-A-Z


Molecular Weight 472.71 nRot 5
Heavy Atom Molecular Weight 424.326 nRig 22
Exact Molecular Weight 472.355 nRing 4
Solubility: LogS -3.724 nHRing 0
Solubility: LogP 5.013 No. of Aliphatic Rings 4
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 82 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 85.3141
nHD 3 BPOL 49.0219
QED 0.315
Synth 4.907
Natural Product Likeliness 3.444
NR-PPAR-gamma 0.927
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.621
Pgp-sub 0.007
HIA 0.047
CACO-2 -5.072
MDCK 0.0000204
BBB 0.879
PPB 0.966879
VDSS 0.842
FU 0.0254647
CYP1A2-inh 0.006
CYP1A2-sub 0.595
CYP2c19-inh 0.015
CYP2c19-sub 0.92
CYP2c9-inh 0.159
CYP2c9-sub 0.814
CYP2d6-inh 0.012
CYP2d6-sub 0.353
CYP3a4-inh 0.067
CYP3a4-sub 0.372
CL 5.422
T12 0.019
hERG 0.039
Ames 0.018
ROA 0.054
SkinSen 0.111
Carcinogencity 0.015
EI 0.015
Respiratory 0.927
NR-Aromatase 0.766
Antiviral No
Prediction 0.593907