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

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Chemoinformaics analysis of Aromadendrin


Physiochemical Properties
Molecular Weight 288.255 nRot 1
Heavy Atom Molecular Weight 276.159 nRig 18
Exact Molecular Weight 288.063 nRing 3
Solubility: LogS -2.725 nHRing 1
Solubility: LogP 0.853 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 37.8635
nHD 4 BPOL 14.6425
Medicinal Chemistry Properties
QED 0.634
Synth 3.404
Natural Product Likeliness 1.517
NR-PPAR-gamma 0.305
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.005
Pgp-sub 0.021
HIA 0.012
CACO-2 -5.609
Distribution
MDCK 0.00000422
BBB 0.029
PPB 0.826599
VDSS 1.642
Metabolism
FU 0.225477
CYP1A2-inh 0.056
CYP1A2-sub 0.096
CYP2c19-inh 0.065
CYP2c19-sub 0.075
CYP2c9-inh 0.376
CYP2c9-sub 0.963
CYP2d6-inh 0.196
CYP2d6-sub 0.469
CYP3a4-inh 0.141
CYP3a4-sub 0.305
Excretion
CL 6.523
T12 0.767
Toxicity
hERG 0.068
Ames 0.154
ROA 0.341
SkinSen 0.896
Carcinogencity 0.039
EI 0.876
Respiratory 0.367
NR-Aromatase 0.446
Antiviral Prediction
Antiviral Yes
Prediction 0.87475
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A database of all the medicinal plants having PAN India presence.
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