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

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Chemoinformaics analysis of Beta-Alanine


Physiochemical Properties
Molecular Weight 89.094 nRot 2
Heavy Atom Molecular Weight 82.038 nRig 1
Exact Molecular Weight 89.0477 nRing 0
Solubility: LogS 0.484 nHRing 0
Solubility: LogP -2.949 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 13 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 7 No. of Saturated Hetero Cycles 0
No. of Carbon atom 3 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 12.3816
nHD 2 BPOL 7.32045
Medicinal Chemistry Properties
QED 0.475
Synth 2.233
Natural Product Likeliness 0.663
NR-PPAR-gamma 0.008
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.004
HIA 0.034
CACO-2 -6.124
Distribution
MDCK 0.00524323
BBB 0.262
PPB 0.0868244
VDSS 0.582
Metabolism
FU 0.860227
CYP1A2-inh 0.009
CYP1A2-sub 0.072
CYP2c19-inh 0.02
CYP2c19-sub 0.054
CYP2c9-inh 0.008
CYP2c9-sub 0.716
CYP2d6-inh 0.005
CYP2d6-sub 0.283
CYP3a4-inh 0.007
CYP3a4-sub 0.03
Excretion
CL 4.611
T12 0.703
Toxicity
hERG 0.014
Ames 0.239
ROA 0.082
SkinSen 0.246
Carcinogencity 0.148
EI 0.302
Respiratory 0.172
NR-Aromatase 0.005
Antiviral Prediction
Antiviral No
Prediction 0.956233
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A database of all the medicinal plants having PAN India presence.
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