Chemoinformaics analysis of GANODERIC-ACID-B-METHYL-ESTER


Molecular Weight 530.702 nRot 6
Heavy Atom Molecular Weight 484.334 nRig 25
Exact Molecular Weight 530.324 nRing 4
Solubility: LogS -4.027 nHRing 0
Solubility: LogP 2.958 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 84 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 31 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 88.0565
nHD 2 BPOL 51.3555
QED 0.507
Synth 5.157
Natural Product Likeliness 2.566
NR-PPAR-gamma 0.508
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.978
Pgp-sub 0.009
HIA 0.032
CACO-2 -5.154
MDCK 0.0000249
BBB 0.842
PPB 0.46618
VDSS 0.465
FU 0.57906
CYP1A2-inh 0.002
CYP1A2-sub 0.271
CYP2c19-inh 0.031
CYP2c19-sub 0.952
CYP2c9-inh 0.069
CYP2c9-sub 0.134
CYP2d6-inh 0.001
CYP2d6-sub 0.323
CYP3a4-inh 0.608
CYP3a4-sub 0.623
CL 15.393
T12 0.189
hERG 0.001
Ames 0.01
ROA 0.929
SkinSen 0.01
Carcinogencity 0.012
EI 0.013
Respiratory 0.468
NR-Aromatase 0.645
Antiviral Yes
Prediction 0.830934