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

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Chemoinformaics analysis of o-cresol


Physiochemical Properties
Molecular Weight 108.14 nRot 0
Heavy Atom Molecular Weight 100.076 nRig 6
Exact Molecular Weight 108.058 nRing 1
Solubility: LogS -0.744 nHRing 0
Solubility: LogP 1.958 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 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 17.8263
nHD 1 BPOL 8.02566
Medicinal Chemistry Properties
QED 0.536
Synth 1.405
Natural Product Likeliness 0.235
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.011
HIA 0.004
CACO-2 -4.284
Distribution
MDCK 0.0000307
BBB 0.432
PPB 0.756146
VDSS 1.814
Metabolism
FU 0.16981
CYP1A2-inh 0.858
CYP1A2-sub 0.916
CYP2c19-inh 0.427
CYP2c19-sub 0.651
CYP2c9-inh 0.085
CYP2c9-sub 0.709
CYP2d6-inh 0.387
CYP2d6-sub 0.872
CYP3a4-inh 0.032
CYP3a4-sub 0.286
Excretion
CL 14.833
T12 0.891
Toxicity
hERG 0.008
Ames 0.118
ROA 0.811
SkinSen 0.718
Carcinogencity 0.611
EI 0.996
Respiratory 0.651
NR-Aromatase 0.023
Antiviral Prediction
Antiviral No
Prediction 0.908779
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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