Chemoinformaics analysis of 14-Acetoxygelsenicine


Molecular Weight 384.432 nRot 3
Heavy Atom Molecular Weight 360.24 nRig 25
Exact Molecular Weight 384.169 nRing 6
Solubility: LogS -4.333 nHRing 4
Solubility: LogP 2.394 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 52 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 7 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 5 No. of Arom Bond 6
nHA 6 APOL 57.283
nHD 0 BPOL 32.731
QED 0.746
Synth 6.314
Natural Product Likeliness 2.385
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.998
Pgp-sub 0.003
HIA 0.011
CACO-2 -4.97
MDCK 0.0000482
BBB 0.983
PPB 0.385802
VDSS 0.85
FU 0.470939
CYP1A2-inh 0.018
CYP1A2-sub 0.522
CYP2c19-inh 0.044
CYP2c19-sub 0.937
CYP2c9-inh 0.036
CYP2c9-sub 0.093
CYP2d6-inh 0.015
CYP2d6-sub 0.14
CYP3a4-inh 0.428
CYP3a4-sub 0.902
CL 5.925
T12 0.041
hERG 0.027
Ames 0.747
ROA 0.906
SkinSen 0.037
Carcinogencity 0.858
EI 0.012
Respiratory 0.769
NR-Aromatase 0.947
Antiviral No
Prediction 0.560359