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

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Chemoinformaics analysis of Amyrin,beta


Physiochemical Properties
Molecular Weight 853.458 nRot 0
Heavy Atom Molecular Weight 752.658 nRig 26
Exact Molecular Weight 852.772 nRing 10
Solubility: LogS -6.142 nHRing 0
Solubility: LogP 7.815 No. of Aliphatic Rings 10
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 10
Atoms Count 162 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 62 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 8
No. of Hydrogen atom 100 No. of Saturated Hetero Cycles 0
No. of Carbon atom 60 No. of Saturated Rings 8
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 168.483
nHD 2 BPOL 100.321
Medicinal Chemistry Properties
QED 0.387
Synth 4.56
Natural Product Likeliness 3.289
NR-PPAR-gamma 0.094
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.049
Pgp-sub 0
HIA 0.03
CACO-2 -5.034
Distribution
MDCK 0.00000676
BBB 0.749
PPB 0.997845
VDSS 1.82
Metabolism
FU 0.0251997
CYP1A2-inh 0.021
CYP1A2-sub 0.402
CYP2c19-inh 0.061
CYP2c19-sub 0.968
CYP2c9-inh 0.093
CYP2c9-sub 0.488
CYP2d6-inh 0.114
CYP2d6-sub 0.748
CYP3a4-inh 0.2
CYP3a4-sub 0.522
Excretion
CL 15.308
T12 0.009
Toxicity
hERG 0.004
Ames 0.018
ROA 0.095
SkinSen 0.035
Carcinogencity 0.017
EI 0.413
Respiratory 0.965
NR-Aromatase 0.567
Antiviral Prediction
Antiviral Yes
Prediction 0.636931
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