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

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Chemoinformaics analysis of 3-epi-Australine


Physiochemical Properties
Molecular Weight 189.211 nRot 1
Heavy Atom Molecular Weight 174.091 nRig 8
Exact Molecular Weight 189.1 nRing 2
Solubility: LogS 0.316 nHRing 2
Solubility: LogP -3.455 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 2
No. of Carbon atom 8 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 5 APOL 27.6699
nHD 4 BPOL 16.7581
Medicinal Chemistry Properties
QED 0.204
Synth 4.464
Natural Product Likeliness 1.941
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.92
HIA 0.928
CACO-2 -6.469
Distribution
MDCK 0.00042191
BBB 0.47
PPB 0.123473
VDSS 0.323
Metabolism
FU 0.664815
CYP1A2-inh 0.001
CYP1A2-sub 0.008
CYP2c19-inh 0.008
CYP2c19-sub 0.039
CYP2c9-inh 0
CYP2c9-sub 0.148
CYP2d6-inh 0.001
CYP2d6-sub 0.071
CYP3a4-inh 0.003
CYP3a4-sub 0
Excretion
CL 1.138
T12 0.863
Toxicity
hERG 0.061
Ames 0.043
ROA 0.034
SkinSen 0.014
Carcinogencity 0.001
EI 0.008
Respiratory 0.011
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.913473
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A database of all the medicinal plants having PAN India presence.
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