Chemoinformaics analysis of Isothankunic acid


Molecular Weight 504.708 nRot 2
Heavy Atom Molecular Weight 456.324 nRig 27
Exact Molecular Weight 504.345 nRing 5
Solubility: LogS -3.93 nHRing 0
Solubility: LogP 3.322 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 84 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 36 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 5 APOL 86.9181
nHD 5 BPOL 49.0219
QED 0.361
Synth 5.352
Natural Product Likeliness 3.043
NR-PPAR-gamma 0.671
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.003
HIA 0.366
CACO-2 -5.591
MDCK 0.0000191
BBB 0.909
PPB 0.942513
VDSS 0.539
FU 0.0406637
CYP1A2-inh 0.003
CYP1A2-sub 0.484
CYP2c19-inh 0.005
CYP2c19-sub 0.892
CYP2c9-inh 0.049
CYP2c9-sub 0.087
CYP2d6-inh 0.001
CYP2d6-sub 0.101
CYP3a4-inh 0.221
CYP3a4-sub 0.417
CL 2.861
T12 0.031
hERG 0.004
Ames 0.03
ROA 0.575
SkinSen 0.011
Carcinogencity 0.059
EI 0.007
Respiratory 0.816
NR-Aromatase 0.918
Antiviral Yes
Prediction 0.620826