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

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Chemoinformaics analysis of ODORATIN


Physiochemical Properties
Molecular Weight 314.293 nRot 3
Heavy Atom Molecular Weight 300.181 nRig 18
Exact Molecular Weight 314.079 nRing 3
Solubility: LogS -3.805 nHRing 1
Solubility: LogP 2.57 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 42.5371
nHD 2 BPOL 20.1209
Medicinal Chemistry Properties
QED 0.772
Synth 2.262
Natural Product Likeliness 0.87
NR-PPAR-gamma 0.455
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.008
Pgp-sub 0.97
HIA 0.01
CACO-2 -4.778
Distribution
MDCK 0.0000173
BBB 0.037
PPB 0.941716
VDSS 0.478
Metabolism
FU 0.0708626
CYP1A2-inh 0.909
CYP1A2-sub 0.935
CYP2c19-inh 0.689
CYP2c19-sub 0.063
CYP2c9-inh 0.673
CYP2c9-sub 0.858
CYP2d6-inh 0.75
CYP2d6-sub 0.905
CYP3a4-inh 0.764
CYP3a4-sub 0.247
Excretion
CL 7.309
T12 0.849
Toxicity
hERG 0.036
Ames 0.056
ROA 0.169
SkinSen 0.809
Carcinogencity 0.181
EI 0.915
Respiratory 0.461
NR-Aromatase 0.763
Antiviral Prediction
Antiviral Yes
Prediction 0.861007
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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