Chemoinformaics analysis of N-Acetyldehydroanonaine


Molecular Weight 305.333 nRot 0
Heavy Atom Molecular Weight 290.213 nRig 25
Exact Molecular Weight 305.105 nRing 5
Solubility: LogS -6.976 nHRing 2
Solubility: LogP 4.557 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 23 No. of Aromatic Carbocycles 3
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 14
No. of Oxygen atom 3 No. of Arom Bond 16
nHA 3 APOL 45.2379
nHD 0 BPOL 21.0981
QED 0.595
Synth 2.604
Natural Product Likeliness 0.602
NR-PPAR-gamma 0.627
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.958
Pgp-sub 0.003
HIA 0.002
CACO-2 -4.97
MDCK 0.0000216
BBB 0.744
PPB 0.949621
VDSS 0.976
FU 0.016393
CYP1A2-inh 0.982
CYP1A2-sub 0.491
CYP2c19-inh 0.965
CYP2c19-sub 0.424
CYP2c9-inh 0.759
CYP2c9-sub 0.909
CYP2d6-inh 0.926
CYP2d6-sub 0.764
CYP3a4-inh 0.866
CYP3a4-sub 0.435
CL 5.262
T12 0.234
hERG 0.024
Ames 0.754
ROA 0.042
SkinSen 0.868
Carcinogencity 0.946
EI 0.186
Respiratory 0.405
NR-Aromatase 0.077
Antiviral Yes
Prediction 0.782439