Chemoinformaics analysis of Archangelicin-Diester


Molecular Weight 426.465 nRot 5
Heavy Atom Molecular Weight 400.257 nRig 20
Exact Molecular Weight 426.168 nRing 3
Solubility: LogS -3.877 nHRing 2
Solubility: LogP 3.755 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 31 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 7 No. of Arom Bond 11
nHA 7 APOL 63.0306
nHD 0 BPOL 35.6314
QED 0.398
Synth 4.067
Natural Product Likeliness 1.986
NR-PPAR-gamma 0.087
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.999
Pgp-sub 0
HIA 0.019
CACO-2 -4.755
MDCK 0.0000215
BBB 0.012
PPB 0.815147
VDSS 1.884
FU 0.072497
CYP1A2-inh 0.238
CYP1A2-sub 0.934
CYP2c19-inh 0.9
CYP2c19-sub 0.265
CYP2c9-inh 0.912
CYP2c9-sub 0.19
CYP2d6-inh 0.896
CYP2d6-sub 0.236
CYP3a4-inh 0.933
CYP3a4-sub 0.617
CL 6.292
T12 0.606
hERG 0.011
Ames 0.085
ROA 0.101
SkinSen 0.307
Carcinogencity 0.528
EI 0.023
Respiratory 0.146
NR-Aromatase 0.942
Antiviral Yes
Prediction 0.830991