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

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Chemoinformaics analysis of OSMANTHUSIDE B


Physiochemical Properties
Molecular Weight 592.594 nRot 10
Heavy Atom Molecular Weight 556.306 nRig 26
Exact Molecular Weight 592.216 nRing 4
Solubility: LogS -2.479 nHRing 2
Solubility: LogP 0.713 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 78 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 42 No. of Aromatic Carbocycles 2
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 2
No. of Carbon atom 29 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 13 No. of Arom Bond 12
nHA 13 APOL 82.8605
nHD 7 BPOL 45.6635
Medicinal Chemistry Properties
QED 0.138
Synth 4.535
Natural Product Likeliness 1.739
NR-PPAR-gamma 0.717
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.63
HIA 0.981
CACO-2 -6.26
Distribution
MDCK 0.0000708
BBB 0.232
PPB 0.900359
VDSS 0.317
Metabolism
FU 0.174071
CYP1A2-inh 0.006
CYP1A2-sub 0.02
CYP2c19-inh 0.037
CYP2c19-sub 0.095
CYP2c9-inh 0.006
CYP2c9-sub 0.884
CYP2d6-inh 0.006
CYP2d6-sub 0.212
CYP3a4-inh 0.025
CYP3a4-sub 0.073
Excretion
CL 0.995
T12 0.442
Toxicity
hERG 0.077
Ames 0.188
ROA 0.09
SkinSen 0.14
Carcinogencity 0.077
EI 0.005
Respiratory 0.013
NR-Aromatase 0.902
Antiviral Prediction
Antiviral Yes
Prediction 0.869861
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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