Chemoinformaics analysis of GANODERIC-ACID-MH


Molecular Weight 544.773 nRot 7
Heavy Atom Molecular Weight 492.357 nRig 23
Exact Molecular Weight 544.376 nRing 4
Solubility: LogS -4.477 nHRing 0
Solubility: LogP 4.373 No. of Aliphatic Rings 4
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 91 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 39 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 33 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 5 APOL 94.5952
nHD 2 BPOL 57.3748
QED 0.278
Synth 5.381
Natural Product Likeliness 3.006
NR-PPAR-gamma 0.937
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.112
Pgp-sub 0.003
HIA 0.136
CACO-2 -5.124
MDCK 0.0000177
BBB 0.688
PPB 0.989805
VDSS 1.196
FU 0.0341921
CYP1A2-inh 0.003
CYP1A2-sub 0.278
CYP2c19-inh 0.006
CYP2c19-sub 0.935
CYP2c9-inh 0.081
CYP2c9-sub 0.217
CYP2d6-inh 0.007
CYP2d6-sub 0.198
CYP3a4-inh 0.132
CYP3a4-sub 0.559
CL 3.165
T12 0.02
hERG 0.003
Ames 0.008
ROA 0.142
SkinSen 0.014
Carcinogencity 0.019
EI 0.012
Respiratory 0.897
NR-Aromatase 0.81
Antiviral Yes
Prediction 0.626351