Chemoinformaics analysis of CALYCOSIN-7-O-BETA-D-GLUCOSIDE


Molecular Weight 446.408 nRot 5
Heavy Atom Molecular Weight 424.232 nRig 24
Exact Molecular Weight 446.121 nRing 4
Solubility: LogS -4.041 nHRing 2
Solubility: LogP 0.156 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 10 No. of Arom Bond 17
nHA 10 APOL 59.4294
nHD 5 BPOL 29.8826
QED 0.37
Synth 3.748
Natural Product Likeliness 1.536
NR-PPAR-gamma 0.173
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.473
HIA 0.749
CACO-2 -5.856
MDCK 0.0000546
BBB 0.411
PPB 0.810164
VDSS 0.726
FU 0.124386
CYP1A2-inh 0.061
CYP1A2-sub 0.105
CYP2c19-inh 0.028
CYP2c19-sub 0.082
CYP2c9-inh 0.014
CYP2c9-sub 0.446
CYP2d6-inh 0.12
CYP2d6-sub 0.615
CYP3a4-inh 0.081
CYP3a4-sub 0.056
CL 3.693
T12 0.393
hERG 0.053
Ames 0.398
ROA 0.084
SkinSen 0.062
Carcinogencity 0.86
EI 0.011
Respiratory 0.042
NR-Aromatase 0.8
Antiviral Yes
Prediction 0.866707