Chemoinformaics analysis of DIHYDROQUERCETIN-3-RHAMNOSIDE


Molecular Weight 450.396 nRot 3
Heavy Atom Molecular Weight 428.22 nRig 24
Exact Molecular Weight 450.116 nRing 4
Solubility: LogS -3.871 nHRing 2
Solubility: LogP -0.101 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 11 No. of Arom Bond 12
nHA 11 APOL 58.5614
nHD 7 BPOL 28.1466
QED 0.313
Synth 4.35
Natural Product Likeliness 2.509
NR-PPAR-gamma 0.918
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.044
HIA 0.761
CACO-2 -6.495
MDCK 0.00000798
BBB 0.066
PPB 0.915013
VDSS 0.611
FU 0.11618
CYP1A2-inh 0.028
CYP1A2-sub 0.058
CYP2c19-inh 0.031
CYP2c19-sub 0.056
CYP2c9-inh 0.025
CYP2c9-sub 0.595
CYP2d6-inh 0.09
CYP2d6-sub 0.214
CYP3a4-inh 0.278
CYP3a4-sub 0.129
CL 3.84
T12 0.452
hERG 0.01
Ames 0.732
ROA 0.101
SkinSen 0.276
Carcinogencity 0.246
EI 0.134
Respiratory 0.028
NR-Aromatase 0.422
Antiviral Yes
Prediction 0.783061