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

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Chemoinformaics analysis of epitaraxerol


Physiochemical Properties
Molecular Weight 426.729 nRot 0
Heavy Atom Molecular Weight 376.329 nRig 26
Exact Molecular Weight 426.386 nRing 5
Solubility: LogS -5.787 nHRing 0
Solubility: LogP 7.479 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 81 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 84.2417
nHD 1 BPOL 50.1604
Medicinal Chemistry Properties
QED 0.387
Synth 4.8
Natural Product Likeliness 2.976
NR-PPAR-gamma 0.071
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.077
Pgp-sub 0
HIA 0.023
CACO-2 -5.034
Distribution
MDCK 0.00000667
BBB 0.616
PPB 0.986209
VDSS 1.797
Metabolism
FU 0.0228622
CYP1A2-inh 0.014
CYP1A2-sub 0.38
CYP2c19-inh 0.058
CYP2c19-sub 0.967
CYP2c9-inh 0.078
CYP2c9-sub 0.537
CYP2d6-inh 0.07
CYP2d6-sub 0.598
CYP3a4-inh 0.168
CYP3a4-sub 0.283
Excretion
CL 12.614
T12 0.009
Toxicity
hERG 0.002
Ames 0.014
ROA 0.069
SkinSen 0.042
Carcinogencity 0.014
EI 0.873
Respiratory 0.952
NR-Aromatase 0.807
Antiviral Prediction
Antiviral No
Prediction 0.788692
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