Chemoinformaics analysis of N-acetylsepaconitine


Molecular Weight 600.709 nRot 7
Heavy Atom Molecular Weight 556.357 nRig 32
Exact Molecular Weight 600.305 nRing 7
Solubility: LogS -3.698 nHRing 1
Solubility: LogP 1.788 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 87 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 43 No. of Aromatic Carbocycles 1
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 5
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 1
No. of Carbon atom 32 No. of Saturated Rings 6
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 9 No. of Arom Bond 6
nHA 10 APOL 92.1969
nHD 4 BPOL 55.1011
QED 0.338
Synth 7.246
Natural Product Likeliness 2.124
NR-PPAR-gamma 0.005
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.771
Pgp-sub 0.999
HIA 0.73
CACO-2 -5.606
MDCK 0.0000474
BBB 0.156
PPB 0.172043
VDSS 0.541
FU 0.617105
CYP1A2-inh 0.006
CYP1A2-sub 0.879
CYP2c19-inh 0.007
CYP2c19-sub 0.476
CYP2c9-inh 0.006
CYP2c9-sub 0.005
CYP2d6-inh 0.003
CYP2d6-sub 0.161
CYP3a4-inh 0.114
CYP3a4-sub 0.656
CL 4.786
T12 0.18
hERG 0.308
Ames 0.065
ROA 0.165
SkinSen 0.562
Carcinogencity 0.872
EI 0.009
Respiratory 0.985
NR-Aromatase 0.908
Antiviral Yes
Prediction 0.863057