Chemoinformaics analysis of 3,4,5,6-Tetradehydrospartein-2-one


Molecular Weight 244.338 nRot 0
Heavy Atom Molecular Weight 224.178 nRig 21
Exact Molecular Weight 244.158 nRing 4
Solubility: LogS -1.205 nHRing 4
Solubility: LogP 1.459 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 2
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 3 APOL 41.3879
nHD 0 BPOL 24.3521
QED 0.695
Synth 4.147
Natural Product Likeliness 0.43
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.733
Pgp-sub 0.022
HIA 0.007
CACO-2 -4.681
MDCK 0.0000166
BBB 0.973
PPB 0.264045
VDSS 4.298
FU 0.695394
CYP1A2-inh 0.048
CYP1A2-sub 0.554
CYP2c19-inh 0.053
CYP2c19-sub 0.819
CYP2c9-inh 0.015
CYP2c9-sub 0.07
CYP2d6-inh 0.931
CYP2d6-sub 0.865
CYP3a4-inh 0.021
CYP3a4-sub 0.602
CL 6.372
T12 0.374
hERG 0.339
Ames 0.261
ROA 0.154
SkinSen 0.452
Carcinogencity 0.814
EI 0.118
Respiratory 0.838
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.660241