Chemoinformaics analysis of Daturataturin A aglycone


Molecular Weight 454.607 nRot 3
Heavy Atom Molecular Weight 416.303 nRig 28
Exact Molecular Weight 454.272 nRing 5
Solubility: LogS -4.541 nHRing 1
Solubility: LogP 2.812 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 71 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 76.1081
nHD 2 BPOL 41.5939
QED 0.626
Synth 5.204
Natural Product Likeliness 3.474
NR-PPAR-gamma 0.054
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.99
Pgp-sub 0.201
HIA 0.719
CACO-2 -4.784
MDCK 0.0000144
BBB 0.91
PPB 0.917702
VDSS 0.75
FU 0.0450296
CYP1A2-inh 0.019
CYP1A2-sub 0.354
CYP2c19-inh 0.077
CYP2c19-sub 0.921
CYP2c9-inh 0.123
CYP2c9-sub 0.361
CYP2d6-inh 0.01
CYP2d6-sub 0.298
CYP3a4-inh 0.758
CYP3a4-sub 0.874
CL 17.128
T12 0.559
hERG 0.302
Ames 0.006
ROA 0.301
SkinSen 0.215
Carcinogencity 0.294
EI 0.007
Respiratory 0.939
NR-Aromatase 0.49
Antiviral Yes
Prediction 0.800082