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

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Chemoinformaics analysis of Acergenin


Physiochemical Properties
Molecular Weight 474.726 nRot 1
Heavy Atom Molecular Weight 424.326 nRig 26
Exact Molecular Weight 474.371 nRing 5
Solubility: LogS -4.056 nHRing 0
Solubility: LogP 4.465 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 84 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 86.6477
nHD 4 BPOL 50.1604
Medicinal Chemistry Properties
QED 0.399
Synth 5.165
Natural Product Likeliness 3.033
NR-PPAR-gamma 0.527
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.559
Pgp-sub 0.004
HIA 0.009
CACO-2 -4.987
Distribution
MDCK 0.0000162
BBB 0.51
PPB 0.850916
VDSS 0.909
Metabolism
FU 0.106459
CYP1A2-inh 0.009
CYP1A2-sub 0.099
CYP2c19-inh 0.011
CYP2c19-sub 0.829
CYP2c9-inh 0.071
CYP2c9-sub 0.149
CYP2d6-inh 0.006
CYP2d6-sub 0.129
CYP3a4-inh 0.356
CYP3a4-sub 0.202
Excretion
CL 6.876
T12 0.13
Toxicity
hERG 0.037
Ames 0.004
ROA 0.994
SkinSen 0.351
Carcinogencity 0.158
EI 0.029
Respiratory 0.985
NR-Aromatase 0.656
Antiviral Prediction
Antiviral No
Prediction 0.646167
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A database of all the medicinal plants having PAN India presence.
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