Chemoinformaics analysis of 8-OXOTETRAHYDROPALMATINE


Molecular Weight 369.417 nRot 4
Heavy Atom Molecular Weight 346.233 nRig 22
Exact Molecular Weight 369.158 nRing 4
Solubility: LogS -3.838 nHRing 2
Solubility: LogP 2.366 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 55.5162
nHD 0 BPOL 32.5958
QED 0.829
Synth 2.823
Natural Product Likeliness 0.757
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.339
Pgp-sub 0.401
HIA 0.004
CACO-2 -4.762
MDCK 0.000023
BBB 0.736
PPB 0.924527
VDSS 0.763
FU 0.0625577
CYP1A2-inh 0.053
CYP1A2-sub 0.946
CYP2c19-inh 0.565
CYP2c19-sub 0.925
CYP2c9-inh 0.266
CYP2c9-sub 0.831
CYP2d6-inh 0.037
CYP2d6-sub 0.881
CYP3a4-inh 0.555
CYP3a4-sub 0.896
CL 5.082
T12 0.363
hERG 0.021
Ames 0.218
ROA 0.296
SkinSen 0.084
Carcinogencity 0.038
EI 0.012
Respiratory 0.466
NR-Aromatase 0.622
Antiviral Yes
Prediction 0.548667