Chemoinformaics analysis of RETUSIN 7-O-NEOHESPERIDOSIDE


Molecular Weight 592.55 nRot 7
Heavy Atom Molecular Weight 560.294 nRig 30
Exact Molecular Weight 592.179 nRing 5
Solubility: LogS -3.925 nHRing 3
Solubility: LogP -0.458 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 74 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 42 No. of Aromatic Carbocycles 2
nHetero 14 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 14 No. of Arom Bond 17
nHA 14 APOL 79.3254
nHD 7 BPOL 43.3866
QED 0.179
Synth 4.586
Natural Product Likeliness 1.821
NR-PPAR-gamma 0.805
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.983
HIA 0.942
CACO-2 -6.335
MDCK 0.0000833
BBB 0.249
PPB 0.713137
VDSS 0.658
FU 0.173452
CYP1A2-inh 0.01
CYP1A2-sub 0.052
CYP2c19-inh 0.012
CYP2c19-sub 0.101
CYP2c9-inh 0.002
CYP2c9-sub 0.271
CYP2d6-inh 0.01
CYP2d6-sub 0.208
CYP3a4-inh 0.01
CYP3a4-sub 0.017
CL 1.354
T12 0.17
hERG 0.013
Ames 0.458
ROA 0.106
SkinSen 0.019
Carcinogencity 0.706
EI 0.005
Respiratory 0.019
NR-Aromatase 0.913
Antiviral Yes
Prediction 0.858828