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

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Chemoinformaics analysis of N-Methylmescaline


Physiochemical Properties
Molecular Weight 225.288 nRot 6
Heavy Atom Molecular Weight 206.136 nRig 6
Exact Molecular Weight 225.136 nRing 1
Solubility: LogS -1.158 nHRing 0
Solubility: LogP 1.078 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 4 APOL 36.2151
nHD 1 BPOL 24.8389
Medicinal Chemistry Properties
QED 0.796
Synth 1.829
Natural Product Likeliness 0.44
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.95
HIA 0.004
CACO-2 -4.535
Distribution
MDCK 0.0000116
BBB 0.862
PPB 0.215874
VDSS 2.332
Metabolism
FU 0.476306
CYP1A2-inh 0.491
CYP1A2-sub 0.726
CYP2c19-inh 0.028
CYP2c19-sub 0.92
CYP2c9-inh 0.005
CYP2c9-sub 0.571
CYP2d6-inh 0.074
CYP2d6-sub 0.917
CYP3a4-inh 0.042
CYP3a4-sub 0.768
Excretion
CL 7.105
T12 0.825
Toxicity
hERG 0.082
Ames 0.016
ROA 0.28
SkinSen 0.927
Carcinogencity 0.043
EI 0.025
Respiratory 0.948
NR-Aromatase 0.027
Antiviral Prediction
Antiviral Yes
Prediction 0.604487
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A database of all the medicinal plants having PAN India presence.
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