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

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Chemoinformaics analysis of Augustine


Physiochemical Properties
Molecular Weight 301.342 nRot 1
Heavy Atom Molecular Weight 282.19 nRig 25
Exact Molecular Weight 301.131 nRing 6
Solubility: LogS -3.588 nHRing 4
Solubility: LogP 1.832 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 41 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 2
No. of Carbon atom 17 No. of Saturated Rings 3
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 5 APOL 45.3671
nHD 0 BPOL 27.7149
Medicinal Chemistry Properties
QED 0.734
Synth 5.122
Natural Product Likeliness 2.517
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.992
HIA 0.002
CACO-2 -5.097
Distribution
MDCK 0.0000277
BBB 0.994
PPB 0.406063
VDSS 2.446
Metabolism
FU 0.400147
CYP1A2-inh 0.179
CYP1A2-sub 0.575
CYP2c19-inh 0.077
CYP2c19-sub 0.843
CYP2c9-inh 0.026
CYP2c9-sub 0.196
CYP2d6-inh 0.957
CYP2d6-sub 0.849
CYP3a4-inh 0.794
CYP3a4-sub 0.67
Excretion
CL 17.496
T12 0.456
Toxicity
hERG 0.691
Ames 0.1
ROA 0.556
SkinSen 0.139
Carcinogencity 0.747
EI 0.011
Respiratory 0.94
NR-Aromatase 0.088
Antiviral Prediction
Antiviral Yes
Prediction 0.698889
OSADHI

A database of all the medicinal plants having PAN India presence.
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