Chemoinformaics analysis of [6] - isoshogaol


Molecular Weight 276.376 nRot 9
Heavy Atom Molecular Weight 252.184 nRig 8
Exact Molecular Weight 276.173 nRing 1
Solubility: LogS -4.068 nHRing 0
Solubility: LogP 3.768 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 46.799
nHD 1 BPOL 26.681
QED 0.547
Synth 2.225
Natural Product Likeliness 1.481
NR-PPAR-gamma 0.765
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.875
Pgp-sub 0.007
HIA 0.004
CACO-2 -4.674
MDCK 0.0000214
BBB 0.35
PPB 0.980291
VDSS 0.554
FU 0.0121558
CYP1A2-inh 0.952
CYP1A2-sub 0.945
CYP2c19-inh 0.914
CYP2c19-sub 0.662
CYP2c9-inh 0.798
CYP2c9-sub 0.937
CYP2d6-inh 0.816
CYP2d6-sub 0.919
CYP3a4-inh 0.795
CYP3a4-sub 0.303
CL 11.157
T12 0.886
hERG 0.079
Ames 0.044
ROA 0.374
SkinSen 0.956
Carcinogencity 0.589
EI 0.97
Respiratory 0.962
NR-Aromatase 0.477
Antiviral Yes
Prediction 0.768288