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

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Chemoinformaics analysis of mellein


Physiochemical Properties
Molecular Weight 178.187 nRot 0
Heavy Atom Molecular Weight 168.107 nRig 12
Exact Molecular Weight 178.063 nRing 2
Solubility: LogS -2.352 nHRing 1
Solubility: LogP 2.757 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 1
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 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 25.7739
nHD 1 BPOL 12.6361
Medicinal Chemistry Properties
QED 0.612
Synth 2.692
Natural Product Likeliness 1.573
NR-PPAR-gamma 0.908
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0
HIA 0.007
CACO-2 -4.539
Distribution
MDCK 0.0000286
BBB 0.511
PPB 0.908809
VDSS 0.904
Metabolism
FU 0.0676711
CYP1A2-inh 0.911
CYP1A2-sub 0.343
CYP2c19-inh 0.326
CYP2c19-sub 0.232
CYP2c9-inh 0.157
CYP2c9-sub 0.882
CYP2d6-inh 0.681
CYP2d6-sub 0.667
CYP3a4-inh 0.225
CYP3a4-sub 0.18
Excretion
CL 14.132
T12 0.72
Toxicity
hERG 0.009
Ames 0.137
ROA 0.066
SkinSen 0.57
Carcinogencity 0.891
EI 0.974
Respiratory 0.257
NR-Aromatase 0.015
Antiviral Prediction
Antiviral No
Prediction 0.882557
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A database of all the medicinal plants having PAN India presence.
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