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

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Chemoinformaics analysis of N-Methylserotonin


Physiochemical Properties
Molecular Weight 190.246 nRot 3
Heavy Atom Molecular Weight 176.134 nRig 10
Exact Molecular Weight 190.111 nRing 2
Solubility: LogS -1.794 nHRing 1
Solubility: LogP 1.07 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 1 No. of Arom Bond 10
nHA 2 APOL 30.7071
nHD 3 BPOL 15.1849
Medicinal Chemistry Properties
QED 0.689
Synth 2.16
Natural Product Likeliness 0.548
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.108
HIA 0.009
CACO-2 -4.885
Distribution
MDCK 0.00000407
BBB 0.504
PPB 0.18783
VDSS 2.296
Metabolism
FU 0.725607
CYP1A2-inh 0.25
CYP1A2-sub 0.863
CYP2c19-inh 0.046
CYP2c19-sub 0.09
CYP2c9-inh 0.012
CYP2c9-sub 0.876
CYP2d6-inh 0.626
CYP2d6-sub 0.912
CYP3a4-inh 0.037
CYP3a4-sub 0.138
Excretion
CL 8.502
T12 0.867
Toxicity
hERG 0.164
Ames 0.159
ROA 0.798
SkinSen 0.927
Carcinogencity 0.035
EI 0.055
Respiratory 0.674
NR-Aromatase 0.005
Antiviral Prediction
Antiviral No
Prediction 0.660847
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A database of all the medicinal plants having PAN India presence.
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