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

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Chemoinformaics analysis of Phenol, 2-methoxy


Physiochemical Properties
Molecular Weight 867.008 nRot 18
Heavy Atom Molecular Weight 812.576 nRig 20
Exact Molecular Weight 866.378 nRing 6
Solubility: LogS -5.574 nHRing 2
Solubility: LogP 5.793 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 6
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 118 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 64 No. of Aromatic Carbocycles 4
nHetero 12 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 0
No. of Carbon atom 52 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 34
No. of Oxygen atom 10 No. of Arom Bond 34
nHA 12 APOL 133.067
nHD 2 BPOL 68.0612
Medicinal Chemistry Properties
QED 0.412
Synth 2.813
Natural Product Likeliness 0.424
NR-PPAR-gamma 0.584
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 1
Pgp-sub 0.056
HIA 0.011
CACO-2 -5.06
Distribution
MDCK 0.000012
BBB 0.044
PPB 1.00211
VDSS 1.367
Metabolism
FU 0.0135194
CYP1A2-inh 0.542
CYP1A2-sub 0.943
CYP2c19-inh 0.712
CYP2c19-sub 0.52
CYP2c9-inh 0.713
CYP2c9-sub 0.942
CYP2d6-inh 0.045
CYP2d6-sub 0.961
CYP3a4-inh 0.403
CYP3a4-sub 0.761
Excretion
CL 10.512
T12 0.455
Toxicity
hERG 0.724
Ames 0.916
ROA 0.025
SkinSen 0.948
Carcinogencity 0.587
EI 0.019
Respiratory 0.427
NR-Aromatase 0.584
Antiviral Prediction
Antiviral Yes
Prediction 0.651122
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A database of all the medicinal plants having PAN India presence.
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