Chemoinformaics analysis of OMBUIN-3-O-RUTINOSIDE


Molecular Weight 638.575 nRot 8
Heavy Atom Molecular Weight 604.303 nRig 30
Exact Molecular Weight 638.185 nRing 5
Solubility: LogS -4.018 nHRing 3
Solubility: LogP -0.249 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 79 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 45 No. of Aromatic Carbocycles 2
nHetero 16 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 2
No. of Carbon atom 29 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 16 No. of Arom Bond 17
nHA 16 APOL 83.933
nHD 8 BPOL 47.129
QED 0.146
Synth 4.73
Natural Product Likeliness 1.775
NR-PPAR-gamma 0.947
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.993
HIA 0.921
CACO-2 -6.241
MDCK 0.0000522
BBB 0.174
PPB 0.725043
VDSS 0.669
FU 0.243009
CYP1A2-inh 0.01
CYP1A2-sub 0.114
CYP2c19-inh 0.009
CYP2c19-sub 0.151
CYP2c9-inh 0.001
CYP2c9-sub 0.412
CYP2d6-inh 0.01
CYP2d6-sub 0.208
CYP3a4-inh 0.012
CYP3a4-sub 0.011
CL 1.492
T12 0.305
hERG 0.015
Ames 0.787
ROA 0.027
SkinSen 0.013
Carcinogencity 0.076
EI 0.006
Respiratory 0.019
NR-Aromatase 0.896
Antiviral Yes
Prediction 0.804672