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

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Chemoinformaics analysis of Thymol


Physiochemical Properties
Molecular Weight 150.221 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 6
Exact Molecular Weight 150.104 nRing 1
Solubility: LogS -2.147 nHRing 0
Solubility: LogP 3.153 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 26.8371
nHD 1 BPOL 14.0449
Medicinal Chemistry Properties
QED 0.652
Synth 1.829
Natural Product Likeliness 0.35
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.006
Pgp-sub 0.006
HIA 0.006
CACO-2 -4.387
Distribution
MDCK 0.0000244
BBB 0.814
PPB 0.93897
VDSS 2.469
Metabolism
FU 0.0750347
CYP1A2-inh 0.922
CYP1A2-sub 0.951
CYP2c19-inh 0.765
CYP2c19-sub 0.831
CYP2c9-inh 0.491
CYP2c9-sub 0.874
CYP2d6-inh 0.811
CYP2d6-sub 0.886
CYP3a4-inh 0.192
CYP3a4-sub 0.454
Excretion
CL 9.444
T12 0.682
Toxicity
hERG 0.011
Ames 0.053
ROA 0.276
SkinSen 0.253
Carcinogencity 0.287
EI 0.985
Respiratory 0.603
NR-Aromatase 0.007
Antiviral Prediction
Antiviral No
Prediction 0.879641
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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