Chemoinformaics analysis of (-)-8-Oxocanadine


Molecular Weight 270.284 nRot 1
Heavy Atom Molecular Weight 256.172 nRig 7
Exact Molecular Weight 270.089 nRing 3
Solubility: LogS -2.67 nHRing 2
Solubility: LogP 2.47 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 13
No. of Oxygen atom 4 No. of Arom Bond 15
nHA 4 APOL 39.2631
nHD 0 BPOL 19.2529
QED 0.528
Synth 3.467
Natural Product Likeliness 2.589
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.398
MDCK 0.0000217
BBB 0.274
PPB 0.894303
VDSS 1.508
FU 0.178584
CYP1A2-inh 0.212
CYP1A2-sub 0.72
CYP2c19-inh 0.241
CYP2c19-sub 0.902
CYP2c9-inh 0.05
CYP2c9-sub 0.695
CYP2d6-inh 0.013
CYP2d6-sub 0.224
CYP3a4-inh 0.051
CYP3a4-sub 0.278
CL 13.416
T12 0.801
hERG 0.009
Ames 0.009
ROA 0.105
SkinSen 0.109
Carcinogencity 0.893
EI 0.872
Respiratory 0.226
NR-Aromatase 0.016
Antiviral Yes
Prediction 0.656461