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

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Chemoinformaics analysis of Medioresinol


Physiochemical Properties
Molecular Weight 388.416 nRot 5
Heavy Atom Molecular Weight 364.224 nRig 21
Exact Molecular Weight 388.152 nRing 4
Solubility: LogS -4.461 nHRing 2
Solubility: LogP 2.072 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 28 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 2
No. of Carbon atom 21 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 56.687
nHD 2 BPOL 32.757
Medicinal Chemistry Properties
QED 0.813
Synth 3.742
Natural Product Likeliness 1.168
NR-PPAR-gamma 0.929
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.019
Pgp-sub 0.12
HIA 0.01
CACO-2 -4.774
Distribution
MDCK 0.0000272
BBB 0.056
PPB 0.926594
VDSS 0.788
Metabolism
FU 0.0705427
CYP1A2-inh 0.028
CYP1A2-sub 0.945
CYP2c19-inh 0.048
CYP2c19-sub 0.843
CYP2c9-inh 0.221
CYP2c9-sub 0.732
CYP2d6-inh 0.164
CYP2d6-sub 0.877
CYP3a4-inh 0.351
CYP3a4-sub 0.616
Excretion
CL 6.716
T12 0.515
Toxicity
hERG 0.088
Ames 0.126
ROA 0.184
SkinSen 0.852
Carcinogencity 0.135
EI 0.264
Respiratory 0.492
NR-Aromatase 0.835
Antiviral Prediction
Antiviral Yes
Prediction 0.553635
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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