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

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Chemoinformaics analysis of AMMAJIN


Physiochemical Properties
Molecular Weight 408.403 nRot 4
Heavy Atom Molecular Weight 384.211 nRig 22
Exact Molecular Weight 408.142 nRing 4
Solubility: LogS -2.736 nHRing 3
Solubility: LogP 0.389 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 29 No. of Aromatic Carbocycles 1
nHetero 9 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 9 No. of Arom Bond 11
nHA 9 APOL 56.621
nHD 4 BPOL 31.889
Medicinal Chemistry Properties
QED 0.502
Synth 4.312
Natural Product Likeliness 2.12
NR-PPAR-gamma 0.524
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.777
HIA 0.6
CACO-2 -5.456
Distribution
MDCK 0.000262141
BBB 0.418
PPB 0.605582
VDSS 0.548
Metabolism
FU 0.309664
CYP1A2-inh 0.019
CYP1A2-sub 0.091
CYP2c19-inh 0.013
CYP2c19-sub 0.455
CYP2c9-inh 0.003
CYP2c9-sub 0.47
CYP2d6-inh 0.01
CYP2d6-sub 0.514
CYP3a4-inh 0.005
CYP3a4-sub 0.098
Excretion
CL 2.826
T12 0.331
Toxicity
hERG 0.026
Ames 0.481
ROA 0.339
SkinSen 0.033
Carcinogencity 0.784
EI 0.009
Respiratory 0.02
NR-Aromatase 0.517
Antiviral Prediction
Antiviral Yes
Prediction 0.614679
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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