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

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Chemoinformaics analysis of 8-Oxoerythraline


Physiochemical Properties
Molecular Weight 311.337 nRot 1
Heavy Atom Molecular Weight 294.201 nRig 25
Exact Molecular Weight 311.116 nRing 5
Solubility: LogS -3.8 nHRing 3
Solubility: LogP 2.368 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 40 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 45.7035
nHD 0 BPOL 24.8405
Medicinal Chemistry Properties
QED 0.798
Synth 4.203
Natural Product Likeliness 1.396
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.29
Pgp-sub 0.007
HIA 0.002
CACO-2 -5.045
Distribution
MDCK 0.0000306
BBB 0.948
PPB 0.903078
VDSS 1.298
Metabolism
FU 0.116403
CYP1A2-inh 0.49
CYP1A2-sub 0.588
CYP2c19-inh 0.819
CYP2c19-sub 0.922
CYP2c9-inh 0.602
CYP2c9-sub 0.74
CYP2d6-inh 0.855
CYP2d6-sub 0.652
CYP3a4-inh 0.919
CYP3a4-sub 0.929
Excretion
CL 14.36
T12 0.524
Toxicity
hERG 0.011
Ames 0.543
ROA 0.145
SkinSen 0.922
Carcinogencity 0.92
EI 0.087
Respiratory 0.585
NR-Aromatase 0.005
Antiviral Prediction
Antiviral Yes
Prediction 0.743398
OSADHI

A database of all the medicinal plants having PAN India presence.
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