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

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Chemoinformaics analysis of OLEANDRIN


Physiochemical Properties
Molecular Weight 576.727 nRot 5
Heavy Atom Molecular Weight 528.343 nRig 32
Exact Molecular Weight 576.33 nRing 6
Solubility: LogS -4.507 nHRing 2
Solubility: LogP 3.087 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 89 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 41 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 1
No. of Carbon atom 32 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 9 APOL 92.6641
nHD 2 BPOL 58.5699
Medicinal Chemistry Properties
QED 0.339
Synth 5.373
Natural Product Likeliness 2.624
NR-PPAR-gamma 0.508
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.772
Pgp-sub 0.04
HIA 0.056
CACO-2 -4.921
Distribution
MDCK 0.0000461
BBB 0.355
PPB 0.944817
VDSS 1.629
Metabolism
FU 0.0368168
CYP1A2-inh 0.002
CYP1A2-sub 0.317
CYP2c19-inh 0.008
CYP2c19-sub 0.815
CYP2c9-inh 0.053
CYP2c9-sub 0.115
CYP2d6-inh 0.009
CYP2d6-sub 0.37
CYP3a4-inh 0.126
CYP3a4-sub 0.634
Excretion
CL 17.695
T12 0.062
Toxicity
hERG 0.1
Ames 0.027
ROA 0.992
SkinSen 0.063
Carcinogencity 0.064
EI 0.007
Respiratory 0.44
NR-Aromatase 0.871
Antiviral Prediction
Antiviral Yes
Prediction 0.713213
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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