Chemoinformaics analysis of Diosgenin-3-O-beta-D-glucopyranoside


Molecular Weight 576.771 nRot 3
Heavy Atom Molecular Weight 524.355 nRig 36
Exact Molecular Weight 576.366 nRing 7
Solubility: LogS -4.233 nHRing 3
Solubility: LogP 3.615 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 93 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 41 No. of Aromatic Carbocycles 0
nHetero 8 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 8 No. of Arom Bond 0
nHA 8 APOL 96.1992
nHD 4 BPOL 59.1108
QED 0.377
Synth 5.725
Natural Product Likeliness 3.173
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.006
Pgp-sub 0.005
HIA 0.056
CACO-2 -4.845
MDCK 0.0000496
BBB 0.047
PPB 0.96951
VDSS 1.102
FU 0.0309596
CYP1A2-inh 0.001
CYP1A2-sub 0.334
CYP2c19-inh 0.003
CYP2c19-sub 0.835
CYP2c9-inh 0.006
CYP2c9-sub 0.085
CYP2d6-inh 0
CYP2d6-sub 0.516
CYP3a4-inh 0.046
CYP3a4-sub 0.146
CL 11.514
T12 0.035
hERG 0.019
Ames 0.117
ROA 0.9
SkinSen 0.023
Carcinogencity 0.123
EI 0.005
Respiratory 0.361
NR-Aromatase 0.659
Antiviral No
Prediction 0.621134