Chemoinformaics analysis of PHENETHYL-RUTINOSIDE


Molecular Weight 430.45 nRot 7
Heavy Atom Molecular Weight 400.21 nRig 18
Exact Molecular Weight 430.184 nRing 3
Solubility: LogS -0.854 nHRing 2
Solubility: LogP -1.16 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 60 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 30 No. of Aromatic Carbocycles 1
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 10 No. of Arom Bond 6
nHA 10 APOL 61.4238
nHD 6 BPOL 37.0402
QED 0.283
Synth 4.146
Natural Product Likeliness 1.565
NR-PPAR-gamma 0.022
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.007
Pgp-sub 0.365
HIA 0.983
CACO-2 -5.366
MDCK 0.000163678
BBB 0.34
PPB 0.242226
VDSS 0.379
FU 0.498013
CYP1A2-inh 0.002
CYP1A2-sub 0.046
CYP2c19-inh 0.011
CYP2c19-sub 0.097
CYP2c9-inh 0
CYP2c9-sub 0.181
CYP2d6-inh 0.001
CYP2d6-sub 0.144
CYP3a4-inh 0.003
CYP3a4-sub 0.021
CL 1.23
T12 0.291
hERG 0.059
Ames 0.232
ROA 0.068
SkinSen 0.032
Carcinogencity 0.067
EI 0.009
Respiratory 0.018
NR-Aromatase 0.023
Antiviral Yes
Prediction 0.576356