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

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Chemoinformaics analysis of ORYZANOL


Physiochemical Properties
Molecular Weight 616.927 nRot 9
Heavy Atom Molecular Weight 556.447 nRig 31
Exact Molecular Weight 616.449 nRing 6
Solubility: LogS -6.798 nHRing 0
Solubility: LogP 7.972 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 105 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 45 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 60 No. of Saturated Hetero Cycles 0
No. of Carbon atom 41 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 111.686
nHD 1 BPOL 64.5324
Medicinal Chemistry Properties
QED 0.17
Synth 5.699
Natural Product Likeliness 2.731
NR-PPAR-gamma 0.927
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.991
Pgp-sub 0
HIA 0.007
CACO-2 -5.059
Distribution
MDCK 0.0000163
BBB 0.177
PPB 1.01604
VDSS 2.089
Metabolism
FU 0.0169318
CYP1A2-inh 0.019
CYP1A2-sub 0.76
CYP2c19-inh 0.109
CYP2c19-sub 0.949
CYP2c9-inh 0.071
CYP2c9-sub 0.913
CYP2d6-inh 0.13
CYP2d6-sub 0.917
CYP3a4-inh 0.253
CYP3a4-sub 0.782
Excretion
CL 9.117
T12 0.01
Toxicity
hERG 0.357
Ames 0.012
ROA 0.132
SkinSen 0.433
Carcinogencity 0.022
EI 0.127
Respiratory 0.911
NR-Aromatase 0.515
Antiviral Prediction
Antiviral Yes
Prediction 0.794958
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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