Chemoinformaics analysis of Swietenocoumarin G


Molecular Weight 300.31 nRot 3
Heavy Atom Molecular Weight 284.182 nRig 4
Exact Molecular Weight 300.1 nRing 3
Solubility: LogS -4.157 nHRing 2
Solubility: LogP 4.621 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 13
No. of Oxygen atom 5 No. of Arom Bond 15
nHA 5 APOL 43.0687
nHD 1 BPOL 22.1273
QED 0.314
Synth 3.322
Natural Product Likeliness 2.684
NR-PPAR-gamma 0.099
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.006
HIA 0.004
CACO-2 -4.446
MDCK 0.0000228
BBB 0.696
PPB 0.916135
VDSS 2.967
FU 0.0704029
CYP1A2-inh 0.727
CYP1A2-sub 0.22
CYP2c19-inh 0.251
CYP2c19-sub 0.596
CYP2c9-inh 0.046
CYP2c9-sub 0.907
CYP2d6-inh 0.234
CYP2d6-sub 0.889
CYP3a4-inh 0.235
CYP3a4-sub 0.196
CL 10.275
T12 0.454
hERG 0.004
Ames 0.767
ROA 0.032
SkinSen 0.975
Carcinogencity 0.927
EI 0.994
Respiratory 0.958
NR-Aromatase 0.039
Antiviral Yes
Prediction 0.75059