Chemoinformaics analysis of SCILLARENIN-3-O-RHAMNOSIDE


Molecular Weight 530.658 nRot 3
Heavy Atom Molecular Weight 488.322 nRig 33
Exact Molecular Weight 530.288 nRing 6
Solubility: LogS -3.324 nHRing 2
Solubility: LogP 2.37 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 80 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 8 No. of Arom Bond 6
nHA 8 APOL 84.5213
nHD 4 BPOL 48.2107
QED 0.439
Synth 5.052
Natural Product Likeliness 2.731
NR-PPAR-gamma 0.624
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.011
Pgp-sub 0.031
HIA 0.879
CACO-2 -4.991
MDCK 0.0000184
BBB 0.337
PPB 0.940046
VDSS 1.999
FU 0.0523468
CYP1A2-inh 0.005
CYP1A2-sub 0.795
CYP2c19-inh 0.023
CYP2c19-sub 0.79
CYP2c9-inh 0.041
CYP2c9-sub 0.366
CYP2d6-inh 0.006
CYP2d6-sub 0.753
CYP3a4-inh 0.115
CYP3a4-sub 0.266
CL 2.549
T12 0.046
hERG 0.05
Ames 0.07
ROA 0.982
SkinSen 0.015
Carcinogencity 0.694
EI 0.004
Respiratory 0.917
NR-Aromatase 0.788
Antiviral Yes
Prediction 0.855874