Chemoinformaics analysis of Ginsenoyne A linoleate


Molecular Weight 530.611 nRot 5
Heavy Atom Molecular Weight 488.275 nRig 17
Exact Molecular Weight 530.273 nRing 6
Solubility: LogS -3.324 nHRing 2
Solubility: LogP 2.296 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 79 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 37 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 5 No. Saturated Carbocycles 4
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 2
No. of Carbon atom 26 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 11 No. of Arom Bond 0
nHA 11 APOL 80.2473
nHD 8 BPOL 47.3427
QED 0.599
Synth 4.652
Natural Product Likeliness 3.092
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.59
MDCK 0.000018
BBB 0.878
PPB 0.616454
VDSS 0.863
FU 0.540327
CYP1A2-inh 0.025
CYP1A2-sub 0.241
CYP2c19-inh 0.117
CYP2c19-sub 0.88
CYP2c9-inh 0.058
CYP2c9-sub 0.387
CYP2d6-inh 0.05
CYP2d6-sub 0.751
CYP3a4-inh 0.545
CYP3a4-sub 0.652
CL 10.714
T12 0.61
hERG 0.023
Ames 0.057
ROA 0.153
SkinSen 0.046
Carcinogencity 0.982
EI 0.052
Respiratory 0.908
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.764523