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

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Chemoinformaics analysis of BETA-AMYRIN-ACETATE


Physiochemical Properties
Molecular Weight 468.766 nRot 1
Heavy Atom Molecular Weight 416.35 nRig 27
Exact Molecular Weight 468.397 nRing 5
Solubility: LogS -6.988 nHRing 0
Solubility: LogP 8.115 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 86 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 89.7172
nHD 0 BPOL 54.7708
Medicinal Chemistry Properties
QED 0.284
Synth 4.587
Natural Product Likeliness 3.189
NR-PPAR-gamma 0.127
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.123
Pgp-sub 0
HIA 0.036
CACO-2 -4.964
Distribution
MDCK 0.00000778
BBB 0.526
PPB 1.00395
VDSS 1.859
Metabolism
FU 0.0212223
CYP1A2-inh 0.017
CYP1A2-sub 0.238
CYP2c19-inh 0.061
CYP2c19-sub 0.967
CYP2c9-inh 0.086
CYP2c9-sub 0.428
CYP2d6-inh 0.068
CYP2d6-sub 0.493
CYP3a4-inh 0.2
CYP3a4-sub 0.658
Excretion
CL 5.204
T12 0.008
Toxicity
hERG 0.003
Ames 0.016
ROA 0.054
SkinSen 0.03
Carcinogencity 0.019
EI 0.213
Respiratory 0.961
NR-Aromatase 0.584
Antiviral Prediction
Antiviral No
Prediction 0.663934
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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