Chemoinformaics analysis of nuatigenin 3-beta-D-glucopyranoside


Molecular Weight 592.77 nRot 4
Heavy Atom Molecular Weight 540.354 nRig 35
Exact Molecular Weight 592.361 nRing 7
Solubility: LogS -3.608 nHRing 3
Solubility: LogP 2.541 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 94 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 42 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 3
No. of Carbon atom 33 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 9 APOL 97.0012
nHD 5 BPOL 59.1108
QED 0.312
Synth 5.913
Natural Product Likeliness 3.143
NR-PPAR-gamma 0.031
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.007
HIA 0.368
CACO-2 -4.916
MDCK 0.0000599
BBB 0.047
PPB 0.930556
VDSS 0.818
FU 0.0673638
CYP1A2-inh 0.001
CYP1A2-sub 0.504
CYP2c19-inh 0.002
CYP2c19-sub 0.872
CYP2c9-inh 0.003
CYP2c9-sub 0.068
CYP2d6-inh 0
CYP2d6-sub 0.22
CYP3a4-inh 0.136
CYP3a4-sub 0.18
CL 9.851
T12 0.073
hERG 0.013
Ames 0.09
ROA 0.944
SkinSen 0.012
Carcinogencity 0.361
EI 0.004
Respiratory 0.283
NR-Aromatase 0.738
Antiviral Yes
Prediction 0.606494