Chemoinformaics analysis of E-6-O-P-METHOXYCINNAMOYL SCANDOSIDE METHYL ESTER


Molecular Weight 564.54 nRot 9
Heavy Atom Molecular Weight 532.284 nRig 25
Exact Molecular Weight 564.184 nRing 4
Solubility: LogS -1.678 nHRing 2
Solubility: LogP 0.301 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 72 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 40 No. of Aromatic Carbocycles 1
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 1
No. of Carbon atom 27 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 13 No. of Arom Bond 6
nHA 13 APOL 76.8534
nHD 5 BPOL 44.2546
QED 0.14
Synth 4.786
Natural Product Likeliness 2.112
NR-PPAR-gamma 0.03
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.454
HIA 0.978
CACO-2 -5.839
MDCK 0.000122643
BBB 0.519
PPB 0.398338
VDSS 0.388
FU 0.281432
CYP1A2-inh 0.012
CYP1A2-sub 0.053
CYP2c19-inh 0.044
CYP2c19-sub 0.275
CYP2c9-inh 0.011
CYP2c9-sub 0.082
CYP2d6-inh 0.004
CYP2d6-sub 0.199
CYP3a4-inh 0.14
CYP3a4-sub 0.232
CL 1.715
T12 0.42
hERG 0.051
Ames 0.747
ROA 0.388
SkinSen 0.032
Carcinogencity 0.794
EI 0.006
Respiratory 0.854
NR-Aromatase 0.036
Antiviral Yes
Prediction 0.86548