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

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Chemoinformaics analysis of BETULONIC-ACID


Physiochemical Properties
Molecular Weight 460.523 nRot 12
Heavy Atom Molecular Weight 428.267 nRig 14
Exact Molecular Weight 460.21 nRing 2
Solubility: LogS -4.532 nHRing 0
Solubility: LogP 5.771 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 65 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 8 No. of Arom Bond 12
nHA 7 APOL 69.5034
nHD 2 BPOL 40.7826
Medicinal Chemistry Properties
QED 0.258
Synth 2.621
Natural Product Likeliness 0.696
NR-PPAR-gamma 0.755
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.229
Pgp-sub 0.256
HIA 0.01
CACO-2 -4.921
Distribution
MDCK 0.0000193
BBB 0.013
PPB 0.960344
VDSS 0.249
Metabolism
FU 0.0237904
CYP1A2-inh 0.376
CYP1A2-sub 0.932
CYP2c19-inh 0.3
CYP2c19-sub 0.239
CYP2c9-inh 0.654
CYP2c9-sub 0.641
CYP2d6-inh 0.395
CYP2d6-sub 0.214
CYP3a4-inh 0.167
CYP3a4-sub 0.055
Excretion
CL 2.976
T12 0.609
Toxicity
hERG 0.07
Ames 0.009
ROA 0.539
SkinSen 0.139
Carcinogencity 0.023
EI 0.166
Respiratory 0.878
NR-Aromatase 0.131
Antiviral Prediction
Antiviral Yes
Prediction 0.901553
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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