Chemoinformaics analysis of DIOSMETIN-7-RUTINOSIDE


Molecular Weight 608.549 nRot 7
Heavy Atom Molecular Weight 576.293 nRig 30
Exact Molecular Weight 608.174 nRing 5
Solubility: LogS -3.807 nHRing 3
Solubility: LogP -0.198 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 75 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 43 No. of Aromatic Carbocycles 2
nHetero 15 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 2
No. of Carbon atom 28 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 15 No. of Arom Bond 17
nHA 15 APOL 80.1274
nHD 8 BPOL 43.3866
QED 0.159
Synth 4.686
Natural Product Likeliness 1.778
NR-PPAR-gamma 0.938
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.992
HIA 0.964
CACO-2 -6.249
MDCK 0.0000803
BBB 0.196
PPB 0.735448
VDSS 0.61
FU 0.186492
CYP1A2-inh 0.011
CYP1A2-sub 0.083
CYP2c19-inh 0.013
CYP2c19-sub 0.073
CYP2c9-inh 0.001
CYP2c9-sub 0.271
CYP2d6-inh 0.008
CYP2d6-sub 0.2
CYP3a4-inh 0.012
CYP3a4-sub 0.01
CL 1.387
T12 0.265
hERG 0.041
Ames 0.743
ROA 0.021
SkinSen 0.026
Carcinogencity 0.715
EI 0.007
Respiratory 0.038
NR-Aromatase 0.917
Antiviral Yes
Prediction 0.859128