Chemoinformaics analysis of Maclurin 3-C-(6”-O-p-hydroxybenzoyl)?-D-glucoside


Molecular Weight 544.465 nRot 6
Heavy Atom Molecular Weight 520.273 nRig 26
Exact Molecular Weight 544.122 nRing 4
Solubility: LogS -3.535 nHRing 1
Solubility: LogP 1.66 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 63 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 39 No. of Aromatic Carbocycles 3
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 26 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 13 No. of Arom Bond 18
nHA 13 APOL 69.849
nHD 9 BPOL 29.285
QED 0.117
Synth 4.053
Natural Product Likeliness 1.478
NR-PPAR-gamma 0.926
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.005
Pgp-sub 0.014
HIA 0.894
CACO-2 -6.537
MDCK 0.00000477
BBB 0.02
PPB 0.988172
VDSS 0.557
FU 0.0384336
CYP1A2-inh 0.084
CYP1A2-sub 0.017
CYP2c19-inh 0.033
CYP2c19-sub 0.038
CYP2c9-inh 0.291
CYP2c9-sub 0.291
CYP2d6-inh 0.061
CYP2d6-sub 0.154
CYP3a4-inh 0.12
CYP3a4-sub 0.023
CL 8.808
T12 0.833
hERG 0.033
Ames 0.64
ROA 0.041
SkinSen 0.603
Carcinogencity 0.108
EI 0.658
Respiratory 0.007
NR-Aromatase 0.879
Antiviral Yes
Prediction 0.936852