Chemoinformaics analysis of 14-Acetoxy-15- hydroxygelsenicine


Molecular Weight 400.431 nRot 3
Heavy Atom Molecular Weight 376.239 nRig 25
Exact Molecular Weight 400.163 nRing 6
Solubility: LogS -4.111 nHRing 4
Solubility: LogP 1.718 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 53 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 29 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 2
No. of Carbon atom 21 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 7 APOL 58.085
nHD 1 BPOL 32.731
QED 0.765
Synth 6.429
Natural Product Likeliness 2.48
NR-PPAR-gamma 0.122
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.997
Pgp-sub 0.01
HIA 0.014
CACO-2 -5.008
MDCK 0.0000213
BBB 0.987
PPB 0.26528
VDSS 0.904
FU 0.646789
CYP1A2-inh 0.01
CYP1A2-sub 0.51
CYP2c19-inh 0.032
CYP2c19-sub 0.925
CYP2c9-inh 0.014
CYP2c9-sub 0.131
CYP2d6-inh 0.007
CYP2d6-sub 0.143
CYP3a4-inh 0.073
CYP3a4-sub 0.915
CL 2.699
T12 0.04
hERG 0.014
Ames 0.773
ROA 0.93
SkinSen 0.05
Carcinogencity 0.926
EI 0.011
Respiratory 0.767
NR-Aromatase 0.956
Antiviral Yes
Prediction 0.678625