Chemoinformaics analysis of cyaniding-3-sophoroside-5- glucoside


Molecular Weight 773.67 nRot 10
Heavy Atom Molecular Weight 732.342 nRig 35
Exact Molecular Weight 773.214 nRing 6
Solubility: LogS -1.092 nHRing 4
Solubility: LogP -2.233 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 95 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 54 No. of Aromatic Carbocycles 2
nHetero 21 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 41 No. of Saturated Hetero Cycles 3
No. of Carbon atom 33 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 21 No. of Arom Bond 17
nHA 20 APOL 99.2905
nHD 14 BPOL 53.2835
QED 0.068
Synth 5.539
Natural Product Likeliness 1.597
NR-PPAR-gamma 0.573
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.979
HIA 0.998
CACO-2 -6.532
MDCK 0.00027733
BBB 0.476
PPB 0.624739
VDSS 0.458
FU 0.332299
CYP1A2-inh 0.002
CYP1A2-sub 0.004
CYP2c19-inh 0.001
CYP2c19-sub 0.05
CYP2c9-inh 0
CYP2c9-sub 0.078
CYP2d6-inh 0
CYP2d6-sub 0.12
CYP3a4-inh 0.002
CYP3a4-sub 0
CL 1.01
T12 0.494
hERG 0.007
Ames 0.18
ROA 0.055
SkinSen 0.006
Carcinogencity 0.073
EI 0.003
Respiratory 0.004
NR-Aromatase 0.883
Antiviral Yes
Prediction 0.796814