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

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Chemoinformaics analysis of BETULONIC ACID


Physiochemical Properties
Molecular Weight 454.695 nRot 2
Heavy Atom Molecular Weight 408.327 nRig 28
Exact Molecular Weight 454.345 nRing 5
Solubility: LogS -5.31 nHRing 0
Solubility: LogP 5.89 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 79 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 83.1785
nHD 1 BPOL 47.8835
Medicinal Chemistry Properties
QED 0.445
Synth 4.667
Natural Product Likeliness 3.104
NR-PPAR-gamma 0.712
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.005
Pgp-sub 0
HIA 0.014
CACO-2 -5.272
Distribution
MDCK 0.0000126
BBB 0.727
PPB 0.969319
VDSS 0.838
Metabolism
FU 0.0333917
CYP1A2-inh 0.011
CYP1A2-sub 0.765
CYP2c19-inh 0.027
CYP2c19-sub 0.964
CYP2c9-inh 0.123
CYP2c9-sub 0.842
CYP2d6-inh 0.004
CYP2d6-sub 0.777
CYP3a4-inh 0.111
CYP3a4-sub 0.274
Excretion
CL 4.532
T12 0.058
Toxicity
hERG 0.006
Ames 0.02
ROA 0.38
SkinSen 0.017
Carcinogencity 0.06
EI 0.062
Respiratory 0.955
NR-Aromatase 0.435
Antiviral Prediction
Antiviral No
Prediction 0.713316
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A database of all the medicinal plants having PAN India presence.
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