Chemoinformaics analysis of SWIETENOLIDE DIACETATE


Molecular Weight 570.635 nRot 5
Heavy Atom Molecular Weight 532.331 nRig 30
Exact Molecular Weight 570.247 nRing 5
Solubility: LogS -4.657 nHRing 2
Solubility: LogP 3.363 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 79 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 41 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 1
No. of Carbon atom 31 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 10 No. of Arom Bond 5
nHA 10 APOL 85.1281
nHD 0 BPOL 51.1419
QED 0.287
Synth 5.972
Natural Product Likeliness 2.877
NR-PPAR-gamma 0.034
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.999
Pgp-sub 0.028
HIA 0.027
CACO-2 -5.159
MDCK 0.0000557
BBB 0.525
PPB 0.759047
VDSS 1.546
FU 0.2035
CYP1A2-inh 0.01
CYP1A2-sub 0.063
CYP2c19-inh 0.266
CYP2c19-sub 0.12
CYP2c9-inh 0.784
CYP2c9-sub 0.047
CYP2d6-inh 0.013
CYP2d6-sub 0.086
CYP3a4-inh 0.801
CYP3a4-sub 0.603
CL 5.486
T12 0.586
hERG 0.01
Ames 0.069
ROA 0.989
SkinSen 0.179
Carcinogencity 0.185
EI 0.078
Respiratory 0.967
NR-Aromatase 0.065
Antiviral Yes
Prediction 0.798344