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

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Chemoinformaics analysis of AMPHIBINE A


Physiochemical Properties
Molecular Weight 573.738 nRot 8
Heavy Atom Molecular Weight 530.394 nRig 30
Exact Molecular Weight 573.331 nRing 5
Solubility: LogS -3.99 nHRing 3
Solubility: LogP 4.315 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 85 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 42 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 43 No. of Saturated Hetero Cycles 0
No. of Carbon atom 33 No. of Saturated Rings 0
No. of Nitrogen atom 5 No. of Arom Atom 15
No. of Oxygen atom 4 No. of Arom Bond 16
nHA 5 APOL 92.4901
nHD 4 BPOL 51.4679
Medicinal Chemistry Properties
QED 0.378
Synth 5.628
Natural Product Likeliness 0.893
NR-PPAR-gamma 0.024
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.056
HIA 0.024
CACO-2 -5.314
Distribution
MDCK 0.00000465
BBB 0.295
PPB 0.943303
VDSS 1.597
Metabolism
FU 0.015572
CYP1A2-inh 0.084
CYP1A2-sub 0.743
CYP2c19-inh 0.867
CYP2c19-sub 0.886
CYP2c9-inh 0.935
CYP2c9-sub 0.902
CYP2d6-inh 0.873
CYP2d6-sub 0.911
CYP3a4-inh 0.97
CYP3a4-sub 0.716
Excretion
CL 4.691
T12 0.51
Toxicity
hERG 0.875
Ames 0.083
ROA 0.515
SkinSen 0.032
Carcinogencity 0.066
EI 0.006
Respiratory 0.85
NR-Aromatase 0.875
Antiviral Prediction
Antiviral Yes
Prediction 0.949313
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A database of all the medicinal plants having PAN India presence.
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