OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Quadranguloside


Physiochemical Properties
Molecular Weight 1107.29 nRot 18
Heavy Atom Molecular Weight 1016.57 nRig 47
Exact Molecular Weight 1106.59 nRing 9
Solubility: LogS -1.27 nHRing 4
Solubility: LogP -2.09 No. of Aliphatic Rings 9
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 167 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 77 No. of Aromatic Carbocycles 0
nHetero 23 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 90 No. of Saturated Hetero Cycles 4
No. of Carbon atom 54 No. of Saturated Rings 9
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 23 No. of Arom Bond 0
nHA 23 APOL 168.637
nHD 15 BPOL 104.177
Medicinal Chemistry Properties
QED 0.049
Synth 7.559
Natural Product Likeliness 1.922
NR-PPAR-gamma 0.548
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.789
Pgp-sub 0.037
HIA 1
CACO-2 -6.357
Distribution
MDCK 0.000308278
BBB 0.15
PPB 0.788687
VDSS -0.264
Metabolism
FU 0.107753
CYP1A2-inh 0
CYP1A2-sub 0.038
CYP2c19-inh 0
CYP2c19-sub 0.054
CYP2c9-inh 0
CYP2c9-sub 0.039
CYP2d6-inh 0
CYP2d6-sub 0.079
CYP3a4-inh 0.008
CYP3a4-sub 0.001
Excretion
CL 0.126
T12 0.048
Toxicity
hERG 0.033
Ames 0.067
ROA 0.098
SkinSen 0.004
Carcinogencity 0.005
EI 0.001
Respiratory 0.025
NR-Aromatase 0.715
Antiviral Prediction
Antiviral Yes
Prediction 0.834945
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