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

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Chemoinformaics analysis of 5-DEOXYKIEVITOL


Physiochemical Properties
Molecular Weight 356.374 nRot 4
Heavy Atom Molecular Weight 336.214 nRig 19
Exact Molecular Weight 356.126 nRing 3
Solubility: LogS -3.629 nHRing 1
Solubility: LogP 2.826 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 51.5479
nHD 4 BPOL 22.6681
Medicinal Chemistry Properties
QED 0.628
Synth 3.448
Natural Product Likeliness 2.374
NR-PPAR-gamma 0.664
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.019
Pgp-sub 0.003
HIA 0.095
CACO-2 -4.783
Distribution
MDCK 0.00000888
BBB 0.026
PPB 0.983227
VDSS 0.447
Metabolism
FU 0.0198708
CYP1A2-inh 0.886
CYP1A2-sub 0.235
CYP2c19-inh 0.418
CYP2c19-sub 0.062
CYP2c9-inh 0.775
CYP2c9-sub 0.793
CYP2d6-inh 0.817
CYP2d6-sub 0.595
CYP3a4-inh 0.637
CYP3a4-sub 0.197
Excretion
CL 12.732
T12 0.801
Toxicity
hERG 0.026
Ames 0.517
ROA 0.756
SkinSen 0.926
Carcinogencity 0.48
EI 0.821
Respiratory 0.089
NR-Aromatase 0.566
Antiviral Prediction
Antiviral Yes
Prediction 0.823708
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