Chemoinformaics analysis of SCILLARENIN-BETA-D-GLUCOSIDE


Molecular Weight 530.658 nRot 4
Heavy Atom Molecular Weight 488.322 nRig 33
Exact Molecular Weight 530.288 nRing 6
Solubility: LogS -3.601 nHRing 2
Solubility: LogP 2.568 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 0.438
Synth 4.936
Natural Product Likeliness 2.574
NR-PPAR-gamma 0.117
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.018
Pgp-sub 0.024
HIA 0.884
CACO-2 -4.965
MDCK 0.0000569
BBB 0.14
PPB 0.95096
VDSS 1.891
FU 0.037135
CYP1A2-inh 0.007
CYP1A2-sub 0.717
CYP2c19-inh 0.018
CYP2c19-sub 0.656
CYP2c9-inh 0.055
CYP2c9-sub 0.344
CYP2d6-inh 0.004
CYP2d6-sub 0.722
CYP3a4-inh 0.085
CYP3a4-sub 0.185
CL 1.905
T12 0.07
hERG 0.028
Ames 0.051
ROA 0.959
SkinSen 0.012
Carcinogencity 0.21
EI 0.004
Respiratory 0.897
NR-Aromatase 0.729
Antiviral Yes
Prediction 0.851239