Chemoinformaics analysis of (+)-6-Acetylcorynoline


Molecular Weight 409.438 nRot 1
Heavy Atom Molecular Weight 386.254 nRig 30
Exact Molecular Weight 409.153 nRing 6
Solubility: LogS -4.009 nHRing 3
Solubility: LogP 3.043 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 53 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 7 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 23 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 7 APOL 59.6582
nHD 0 BPOL 34.3318
QED 0.671
Synth 4.095
Natural Product Likeliness 1.916
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.191
Pgp-sub 0.007
HIA 0.002
CACO-2 -5.018
MDCK 0.0000326
BBB 0.927
PPB 0.951076
VDSS 2.635
FU 0.0426431
CYP1A2-inh 0.833
CYP1A2-sub 0.154
CYP2c19-inh 0.91
CYP2c19-sub 0.93
CYP2c9-inh 0.06
CYP2c9-sub 0.836
CYP2d6-inh 0.985
CYP2d6-sub 0.91
CYP3a4-inh 0.941
CYP3a4-sub 0.911
CL 14.782
T12 0.139
hERG 0.011
Ames 0.055
ROA 0.24
SkinSen 0.159
Carcinogencity 0.847
EI 0.092
Respiratory 0.895
NR-Aromatase 0.015
Antiviral Yes
Prediction 0.752364