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

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Chemoinformaics analysis of O-XYLENE


Physiochemical Properties
Molecular Weight 106.168 nRot 0
Heavy Atom Molecular Weight 96.088 nRig 6
Exact Molecular Weight 106.078 nRing 1
Solubility: LogS -2.905 nHRing 0
Solubility: LogP 3.115 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 1
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 0 APOL 20.0279
nHD 0 BPOL 10.0321
Medicinal Chemistry Properties
QED 0.476
Synth 1.034
Natural Product Likeliness -0.694
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.04
HIA 0.003
CACO-2 -4.245
Distribution
MDCK 0.0000278
BBB 0.844
PPB 0.890021
VDSS 2.662
Metabolism
FU 0.119491
CYP1A2-inh 0.928
CYP1A2-sub 0.934
CYP2c19-inh 0.761
CYP2c19-sub 0.872
CYP2c9-inh 0.192
CYP2c9-sub 0.721
CYP2d6-inh 0.095
CYP2d6-sub 0.907
CYP3a4-inh 0.079
CYP3a4-sub 0.443
Excretion
CL 10.483
T12 0.619
Toxicity
hERG 0.028
Ames 0.055
ROA 0.038
SkinSen 0.434
Carcinogencity 0.702
EI 0.997
Respiratory 0.039
NR-Aromatase 0.004
Antiviral Prediction
Antiviral No
Prediction 0.914072
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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