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Chemoinformaics analysis of m-Xylene


Physiochemical Properties
Molecular Weight 106.168 nRot 0
Heavy Atom Molecular Weight 96.088 nRig 1
Exact Molecular Weight 106.078 nRing 1
Solubility: LogS -7.198 nHRing 0
Solubility: LogP 12.313 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 0.12
Synth 1.708
Natural Product Likeliness 0.217
NR-PPAR-gamma 0.925
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.006
CACO-2 -5.272
Distribution
MDCK 0.00000382
BBB 0.002
PPB 1.00158
VDSS 2.615
Metabolism
FU 0.00459355
CYP1A2-inh 0.046
CYP1A2-sub 0.127
CYP2c19-inh 0.108
CYP2c19-sub 0.046
CYP2c9-inh 0.02
CYP2c9-sub 0.997
CYP2d6-inh 0.042
CYP2d6-sub 0.014
CYP3a4-inh 0.071
CYP3a4-sub 0.004
Excretion
CL 2.897
T12 0.079
Toxicity
hERG 0.367
Ames 0.005
ROA 0.006
SkinSen 0.971
Carcinogencity 0.02
EI 0.91
Respiratory 0.654
NR-Aromatase 0.097
Antiviral Prediction
Antiviral No
Prediction 0.914072
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A database of all the medicinal plants having PAN India presence.
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