Chemoinformaics analysis of HEDERAGENIN-3-O-ARABINOSIDE


Molecular Weight 604.825 nRot 4
Heavy Atom Molecular Weight 548.377 nRig 33
Exact Molecular Weight 604.398 nRing 6
Solubility: LogS -3.51 nHRing 1
Solubility: LogP 3.948 No. of Aliphatic Rings 6
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 99 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 43 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 1
No. of Carbon atom 35 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 7 APOL 102.206
nHD 5 BPOL 60.5196
QED 0.231
Synth 5.269
Natural Product Likeliness 3.125
NR-PPAR-gamma 0.919
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0
HIA 0.201
CACO-2 -5.392
MDCK 0.0000181
BBB 0.138
PPB 0.971765
VDSS 0.825
FU 0.0500968
CYP1A2-inh 0.001
CYP1A2-sub 0.557
CYP2c19-inh 0.002
CYP2c19-sub 0.878
CYP2c9-inh 0.012
CYP2c9-sub 0.146
CYP2d6-inh 0.002
CYP2d6-sub 0.15
CYP3a4-inh 0.072
CYP3a4-sub 0.091
CL 1.12
T12 0.036
hERG 0.002
Ames 0.092
ROA 0.087
SkinSen 0.005
Carcinogencity 0.049
EI 0.006
Respiratory 0.909
NR-Aromatase 0.857
Antiviral Yes
Prediction 0.787474