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

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Chemoinformaics analysis of Akuammicine


Physiochemical Properties
Molecular Weight 322.408 nRot 1
Heavy Atom Molecular Weight 300.232 nRig 24
Exact Molecular Weight 322.168 nRing 5
Solubility: LogS -3.442 nHRing 3
Solubility: LogP 2.878 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 46 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 4 APOL 51.8734
nHD 1 BPOL 26.9546
Medicinal Chemistry Properties
QED 0.59
Synth 5.457
Natural Product Likeliness 1.909
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.492
Pgp-sub 0.118
HIA 0.006
CACO-2 -4.623
Distribution
MDCK 0.0000292
BBB 0.995
PPB 0.713341
VDSS 1.568
Metabolism
FU 0.386582
CYP1A2-inh 0.065
CYP1A2-sub 0.299
CYP2c19-inh 0.16
CYP2c19-sub 0.954
CYP2c9-inh 0.053
CYP2c9-sub 0.289
CYP2d6-inh 0.502
CYP2d6-sub 0.857
CYP3a4-inh 0.507
CYP3a4-sub 0.795
Excretion
CL 12.274
T12 0.094
Toxicity
hERG 0.014
Ames 0.048
ROA 0.908
SkinSen 0.077
Carcinogencity 0.742
EI 0.016
Respiratory 0.943
NR-Aromatase 0.289
Antiviral Prediction
Antiviral Yes
Prediction 0.705445
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A database of all the medicinal plants having PAN India presence.
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