Chemoinformaics analysis of SWIETENOLIDE-3-ACETATE


Molecular Weight 528.598 nRot 4
Heavy Atom Molecular Weight 492.31 nRig 29
Exact Molecular Weight 528.236 nRing 5
Solubility: LogS -4.254 nHRing 2
Solubility: LogP 3.041 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 74 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 1
No. of Carbon atom 29 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 9 No. of Arom Bond 5
nHA 9 APOL 79.6525
nHD 1 BPOL 46.5315
QED 0.353
Synth 5.953
Natural Product Likeliness 2.978
NR-PPAR-gamma 0.813
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.985
Pgp-sub 0.691
HIA 0.108
CACO-2 -5.184
MDCK 0.0000937
BBB 0.479
PPB 0.807364
VDSS 1.157
FU 0.195024
CYP1A2-inh 0.004
CYP1A2-sub 0.096
CYP2c19-inh 0.077
CYP2c19-sub 0.602
CYP2c9-inh 0.415
CYP2c9-sub 0.094
CYP2d6-inh 0.004
CYP2d6-sub 0.153
CYP3a4-inh 0.667
CYP3a4-sub 0.616
CL 11.308
T12 0.053
hERG 0.002
Ames 0.03
ROA 0.992
SkinSen 0.023
Carcinogencity 0.166
EI 0.056
Respiratory 0.972
NR-Aromatase 0.022
Antiviral Yes
Prediction 0.825386