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

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Chemoinformaics analysis of N-Methyltyramine


Physiochemical Properties
Molecular Weight 151.209 nRot 3
Heavy Atom Molecular Weight 138.105 nRig 6
Exact Molecular Weight 151.1 nRing 1
Solubility: LogS -1.126 nHRing 0
Solubility: LogP 0.872 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 2 APOL 25.6003
nHD 2 BPOL 13.6117
Medicinal Chemistry Properties
QED 0.679
Synth 1.675
Natural Product Likeliness 0.625
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.002
HIA 0.013
CACO-2 -4.591
Distribution
MDCK 0.0000113
BBB 0.631
PPB 0.207867
VDSS 2.994
Metabolism
FU 0.738015
CYP1A2-inh 0.061
CYP1A2-sub 0.692
CYP2c19-inh 0.04
CYP2c19-sub 0.56
CYP2c9-inh 0.009
CYP2c9-sub 0.793
CYP2d6-inh 0.438
CYP2d6-sub 0.896
CYP3a4-inh 0.027
CYP3a4-sub 0.228
Excretion
CL 11.159
T12 0.845
Toxicity
hERG 0.104
Ames 0.093
ROA 0.689
SkinSen 0.924
Carcinogencity 0.059
EI 0.13
Respiratory 0.894
NR-Aromatase 0.004
Antiviral Prediction
Antiviral No
Prediction 0.922573
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A database of all the medicinal plants having PAN India presence.
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