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

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Chemoinformaics analysis of quadranoside IV


Physiochemical Properties
Molecular Weight 650.85 nRot 4
Heavy Atom Molecular Weight 592.386 nRig 33
Exact Molecular Weight 650.403 nRing 6
Solubility: LogS -3.439 nHRing 1
Solubility: LogP 2.405 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 104 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 46 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 58 No. of Saturated Hetero Cycles 1
No. of Carbon atom 36 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 10 APOL 106.814
nHD 7 BPOL 62.526
Medicinal Chemistry Properties
QED 0.177
Synth 5.543
Natural Product Likeliness 3.029
NR-PPAR-gamma 0.2
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.013
Pgp-sub 0.012
HIA 0.869
CACO-2 -5.31
Distribution
MDCK 0.0000822
BBB 0.082
PPB 0.929843
VDSS 0.658
Metabolism
FU 0.0529322
CYP1A2-inh 0.001
CYP1A2-sub 0.273
CYP2c19-inh 0.001
CYP2c19-sub 0.772
CYP2c9-inh 0.002
CYP2c9-sub 0.076
CYP2d6-inh 0
CYP2d6-sub 0.103
CYP3a4-inh 0.118
CYP3a4-sub 0.134
Excretion
CL 2.483
T12 0.037
Toxicity
hERG 0.003
Ames 0.082
ROA 0.28
SkinSen 0.003
Carcinogencity 0.039
EI 0.004
Respiratory 0.255
NR-Aromatase 0.874
Antiviral Prediction
Antiviral Yes
Prediction 0.801291
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