Chemoinformaics analysis of GANODERIC-ACID-V-1


Molecular Weight 512.731 nRot 6
Heavy Atom Molecular Weight 464.347 nRig 23
Exact Molecular Weight 512.35 nRing 4
Solubility: LogS -4.656 nHRing 0
Solubility: LogP 5.205 No. of Aliphatic Rings 4
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 85 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 37 No. of Aromatic Carbocycles 0
nHetero 5 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 32 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 4 APOL 89.4561
nHD 2 BPOL 51.6259
QED 0.305
Synth 5.321
Natural Product Likeliness 3.481
NR-PPAR-gamma 0.967
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.091
Pgp-sub 0.002
HIA 0.084
CACO-2 -4.907
MDCK 0.0000129
BBB 0.467
PPB 0.990924
VDSS 0.807
FU 0.0386202
CYP1A2-inh 0.006
CYP1A2-sub 0.116
CYP2c19-inh 0.009
CYP2c19-sub 0.894
CYP2c9-inh 0.07
CYP2c9-sub 0.782
CYP2d6-inh 0.002
CYP2d6-sub 0.223
CYP3a4-inh 0.197
CYP3a4-sub 0.347
CL 3.321
T12 0.065
hERG 0.022
Ames 0.003
ROA 0.025
SkinSen 0.608
Carcinogencity 0.205
EI 0.01
Respiratory 0.919
NR-Aromatase 0.764
Antiviral Yes
Prediction 0.707574