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

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Chemoinformaics analysis of Alpinigenine


Physiochemical Properties
Molecular Weight 401.459 nRot 4
Heavy Atom Molecular Weight 374.243 nRig 22
Exact Molecular Weight 401.184 nRing 4
Solubility: LogS -2.094 nHRing 2
Solubility: LogP 1.628 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 29 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 7 APOL 60.6554
nHD 1 BPOL 37.4766
Medicinal Chemistry Properties
QED 0.845
Synth 3.639
Natural Product Likeliness 1.367
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.947
Pgp-sub 0.98
HIA 0.004
CACO-2 -4.93
Distribution
MDCK 0.0000333
BBB 0.991
PPB 0.653589
VDSS 2.036
Metabolism
FU 0.231238
CYP1A2-inh 0.039
CYP1A2-sub 0.957
CYP2c19-inh 0.091
CYP2c19-sub 0.958
CYP2c9-inh 0.026
CYP2c9-sub 0.713
CYP2d6-inh 0.106
CYP2d6-sub 0.904
CYP3a4-inh 0.08
CYP3a4-sub 0.931
Excretion
CL 5.455
T12 0.454
Toxicity
hERG 0.514
Ames 0.544
ROA 0.905
SkinSen 0.107
Carcinogencity 0.11
EI 0.01
Respiratory 0.915
NR-Aromatase 0.3
Antiviral Prediction
Antiviral Yes
Prediction 0.6123
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A database of all the medicinal plants having PAN India presence.
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