Chemoinformaics analysis of 6-O-Z-PCOUMAROYL SCANDOSIDE METHYL ESTER


Molecular Weight 550.513 nRot 8
Heavy Atom Molecular Weight 520.273 nRig 25
Exact Molecular Weight 550.169 nRing 4
Solubility: LogS -1.363 nHRing 2
Solubility: LogP -0.104 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 69 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 39 No. of Aromatic Carbocycles 1
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 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 6
No. of Oxygen atom 13 No. of Arom Bond 6
nHA 13 APOL 73.8498
nHD 6 BPOL 40.5122
QED 0.127
Synth 4.85
Natural Product Likeliness 2.319
NR-PPAR-gamma 0.048
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.482
HIA 0.972
CACO-2 -5.997
MDCK 0.000111492
BBB 0.572
PPB 0.465243
VDSS 0.353
FU 0.431968
CYP1A2-inh 0.012
CYP1A2-sub 0.022
CYP2c19-inh 0.026
CYP2c19-sub 0.076
CYP2c9-inh 0.007
CYP2c9-sub 0.083
CYP2d6-inh 0.004
CYP2d6-sub 0.12
CYP3a4-inh 0.044
CYP3a4-sub 0.196
CL 1.527
T12 0.657
hERG 0.019
Ames 0.444
ROA 0.384
SkinSen 0.03
Carcinogencity 0.753
EI 0.006
Respiratory 0.532
NR-Aromatase 0.027
Antiviral Yes
Prediction 0.855505