Chemoinformaics analysis of 10-Deoxygeniposidic acid


Molecular Weight 358.343 nRot 4
Heavy Atom Molecular Weight 336.167 nRig 17
Exact Molecular Weight 358.126 nRing 3
Solubility: LogS -1.016 nHRing 2
Solubility: LogP -0.686 No. of Aliphatic Rings 3
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 47 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 16 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 8 APOL 48.6074
nHD 5 BPOL 28.1466
QED 0.387
Synth 4.537
Natural Product Likeliness 2.835
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.061
HIA 0.939
CACO-2 -5.988
MDCK 0.000181838
BBB 0.61
PPB 0.308447
VDSS 0.297
FU 0.583408
CYP1A2-inh 0.006
CYP1A2-sub 0.025
CYP2c19-inh 0.015
CYP2c19-sub 0.058
CYP2c9-inh 0.002
CYP2c9-sub 0.076
CYP2d6-inh 0.011
CYP2d6-sub 0.121
CYP3a4-inh 0.012
CYP3a4-sub 0.052
CL 1.693
T12 0.592
hERG 0.013
Ames 0.046
ROA 0.505
SkinSen 0.036
Carcinogencity 0.958
EI 0.009
Respiratory 0.107
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.743757