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

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Chemoinformaics analysis of METAPHANINE


Physiochemical Properties
Molecular Weight 345.395 nRot 2
Heavy Atom Molecular Weight 322.211 nRig 23
Exact Molecular Weight 345.158 nRing 5
Solubility: LogS -3.516 nHRing 2
Solubility: LogP 1.755 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 2
Atoms Count 48 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 2
No. of Carbon atom 19 No. of Saturated Rings 3
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 6 APOL 52.1762
nHD 1 BPOL 30.8598
Medicinal Chemistry Properties
QED 0.877
Synth 5.718
Natural Product Likeliness 2.626
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.752
HIA 0.013
CACO-2 -4.832
Distribution
MDCK 0.000021
BBB 0.994
PPB 0.358728
VDSS 2.097
Metabolism
FU 0.516061
CYP1A2-inh 0.037
CYP1A2-sub 0.973
CYP2c19-inh 0.048
CYP2c19-sub 0.965
CYP2c9-inh 0.044
CYP2c9-sub 0.217
CYP2d6-inh 0.008
CYP2d6-sub 0.787
CYP3a4-inh 0.068
CYP3a4-sub 0.959
Excretion
CL 7.118
T12 0.244
Toxicity
hERG 0.087
Ames 0.774
ROA 0.941
SkinSen 0.076
Carcinogencity 0.958
EI 0.012
Respiratory 0.919
NR-Aromatase 0.845
Antiviral Prediction
Antiviral Yes
Prediction 0.531809
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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