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

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Chemoinformaics analysis of MELONIN


Physiochemical Properties
Molecular Weight 282.431 nRot 1
Heavy Atom Molecular Weight 256.223 nRig 23
Exact Molecular Weight 282.21 nRing 5
Solubility: LogS -3.832 nHRing 3
Solubility: LogP 4.079 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 47 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 2
No. of Carbon atom 19 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 2 APOL 51.2666
nHD 1 BPOL 28.3634
Medicinal Chemistry Properties
QED 0.838
Synth 4.975
Natural Product Likeliness 1.073
NR-PPAR-gamma 0.001
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.386
HIA 0.003
CACO-2 -4.643
Distribution
MDCK 0.0000136
BBB 0.842
PPB 0.746548
VDSS 2.741
Metabolism
FU 0.186244
CYP1A2-inh 0.075
CYP1A2-sub 0.808
CYP2c19-inh 0.075
CYP2c19-sub 0.939
CYP2c9-inh 0.103
CYP2c9-sub 0.079
CYP2d6-inh 0.949
CYP2d6-sub 0.898
CYP3a4-inh 0.887
CYP3a4-sub 0.782
Excretion
CL 9.432
T12 0.078
Toxicity
hERG 0.159
Ames 0.466
ROA 0.787
SkinSen 0.189
Carcinogencity 0.237
EI 0.011
Respiratory 0.866
NR-Aromatase 0.04
Antiviral Prediction
Antiviral No
Prediction 0.768092
OSADHI

A database of all the medicinal plants having PAN India presence.
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