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

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Chemoinformaics analysis of Aromin-A


Physiochemical Properties
Molecular Weight 592.858 nRot 23
Heavy Atom Molecular Weight 532.378 nRig 16
Exact Molecular Weight 592.434 nRing 3
Solubility: LogS -5.67 nHRing 3
Solubility: LogP 7.765 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 102 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 42 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 60 No. of Saturated Hetero Cycles 2
No. of Carbon atom 35 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 104.072
nHD 2 BPOL 67.1364
Medicinal Chemistry Properties
QED 0.111
Synth 4.608
Natural Product Likeliness 1.204
NR-PPAR-gamma 0.932
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.174
Pgp-sub 0.983
HIA 0.008
CACO-2 -5.116
Distribution
MDCK 0.0000237
BBB 0.006
PPB 0.977748
VDSS 1.061
Metabolism
FU 0.0244132
CYP1A2-inh 0.016
CYP1A2-sub 0.63
CYP2c19-inh 0.063
CYP2c19-sub 0.058
CYP2c9-inh 0.103
CYP2c9-sub 0.947
CYP2d6-inh 0.002
CYP2d6-sub 0.077
CYP3a4-inh 0.237
CYP3a4-sub 0.053
Excretion
CL 6.198
T12 0.208
Toxicity
hERG 0.101
Ames 0.459
ROA 0.616
SkinSen 0.946
Carcinogencity 0.08
EI 0.013
Respiratory 0.921
NR-Aromatase 0.676
Antiviral Prediction
Antiviral No
Prediction 0.760761
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

Our Other Tools

  • Molecular Property Diagnostic Suite (MPDS)
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  • Aromatic–Aromatic Interactions Database (A2ID)
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