Chemoinformaics analysis of Javanicinosides C


Molecular Weight 538.59 nRot 5
Heavy Atom Molecular Weight 500.286 nRig 28
Exact Molecular Weight 538.241 nRing 5
Solubility: LogS -2.391 nHRing 2
Solubility: LogP -0.051 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 76 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 11 No. of Arom Bond 0
nHA 11 APOL 79.2501
nHD 4 BPOL 48.5379
QED 0.344
Synth 5.649
Natural Product Likeliness 2.657
NR-PPAR-gamma 0.135
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.925
Pgp-sub 0.996
HIA 0.511
CACO-2 -5.254
MDCK 0.000140554
BBB 0.106
PPB 0.269453
VDSS 1.173
FU 0.519469
CYP1A2-inh 0.001
CYP1A2-sub 0.558
CYP2c19-inh 0.007
CYP2c19-sub 0.666
CYP2c9-inh 0.001
CYP2c9-sub 0.036
CYP2d6-inh 0.002
CYP2d6-sub 0.107
CYP3a4-inh 0.063
CYP3a4-sub 0.371
CL 2.858
T12 0.147
hERG 0.003
Ames 0.898
ROA 0.224
SkinSen 0.027
Carcinogencity 0.033
EI 0.005
Respiratory 0.955
NR-Aromatase 0.361
Antiviral Yes
Prediction 0.761277