Chemoinformaics analysis of RHAMNAZIN-3-RUTINOSIDE


Molecular Weight 638.575 nRot 8
Heavy Atom Molecular Weight 604.303 nRig 30
Exact Molecular Weight 638.185 nRing 5
Solubility: LogS -4.028 nHRing 3
Solubility: LogP -0.239 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 4.721
Natural Product Likeliness 1.786
NR-PPAR-gamma 0.956
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.993
HIA 0.922
CACO-2 -6.239
MDCK 0.0000536
BBB 0.181
PPB 0.717447
VDSS 0.664
FU 0.248691
CYP1A2-inh 0.009
CYP1A2-sub 0.106
CYP2c19-inh 0.009
CYP2c19-sub 0.166
CYP2c9-inh 0.001
CYP2c9-sub 0.439
CYP2d6-inh 0.009
CYP2d6-sub 0.212
CYP3a4-inh 0.01
CYP3a4-sub 0.01
CL 1.471
T12 0.309
hERG 0.012
Ames 0.788
ROA 0.028
SkinSen 0.014
Carcinogencity 0.095
EI 0.006
Respiratory 0.016
NR-Aromatase 0.897
Antiviral Yes
Prediction 0.804672