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

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Chemoinformaics analysis of N-ACETYLTYRAMINE


Physiochemical Properties
Molecular Weight 179.219 nRot 3
Heavy Atom Molecular Weight 166.115 nRig 7
Exact Molecular Weight 179.095 nRing 1
Solubility: LogS -1.409 nHRing 0
Solubility: LogP 0.47 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 3 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 10 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 28.0723
nHD 2 BPOL 14.4797
Medicinal Chemistry Properties
QED 0.729
Synth 1.592
Natural Product Likeliness -0.115
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.473
HIA 0.016
CACO-2 -4.451
Distribution
MDCK 0.0000121
BBB 0.626
PPB 0.223416
VDSS 1.063
Metabolism
FU 0.658024
CYP1A2-inh 0.424
CYP1A2-sub 0.403
CYP2c19-inh 0.279
CYP2c19-sub 0.356
CYP2c9-inh 0.068
CYP2c9-sub 0.659
CYP2d6-inh 0.327
CYP2d6-sub 0.718
CYP3a4-inh 0.03
CYP3a4-sub 0.218
Excretion
CL 6.964
T12 0.873
Toxicity
hERG 0.037
Ames 0.143
ROA 0.051
SkinSen 0.231
Carcinogencity 0.347
EI 0.143
Respiratory 0.022
NR-Aromatase 0.004
Antiviral Prediction
Antiviral No
Prediction 0.893164
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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