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

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Chemoinformaics analysis of O-METHYLTHALIBRINE


Physiochemical Properties
Molecular Weight 638.805 nRot 11
Heavy Atom Molecular Weight 592.437 nRig 34
Exact Molecular Weight 638.336 nRing 6
Solubility: LogS -3.988 nHRing 2
Solubility: LogP 5.202 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 4
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 93 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 47 No. of Aromatic Carbocycles 4
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 39 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 24
No. of Oxygen atom 6 No. of Arom Bond 24
nHA 8 APOL 102.814
nHD 0 BPOL 59.9835
Medicinal Chemistry Properties
QED 0.173
Synth 3.541
Natural Product Likeliness 0.341
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.036
HIA 0.003
CACO-2 -5.689
Distribution
MDCK 0.0000345
BBB 0.414
PPB 0.76321
VDSS 1.369
Metabolism
FU 0.0581563
CYP1A2-inh 0.027
CYP1A2-sub 0.981
CYP2c19-inh 0.058
CYP2c19-sub 0.986
CYP2c9-inh 0.013
CYP2c9-sub 0.63
CYP2d6-inh 0.013
CYP2d6-sub 0.977
CYP3a4-inh 0.161
CYP3a4-sub 0.962
Excretion
CL 9.951
T12 0.423
Toxicity
hERG 0.994
Ames 0.076
ROA 0.167
SkinSen 0.304
Carcinogencity 0.027
EI 0.004
Respiratory 0.519
NR-Aromatase 0.507
Antiviral Prediction
Antiviral Yes
Prediction 0.870869
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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