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Chemoinformaics analysis of b-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 -7.317 nHRing 0
Solubility: LogP 7.834 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 0.142
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.011
Pgp-sub 0
HIA 0.012
CACO-2 -4.892
Distribution
MDCK 0.00000783
BBB 0.286
PPB 0.982403
VDSS 1.581
Metabolism
FU 0.0221371
CYP1A2-inh 0.028
CYP1A2-sub 0.183
CYP2c19-inh 0.076
CYP2c19-sub 0.957
CYP2c9-inh 0.12
CYP2c9-sub 0.386
CYP2d6-inh 0.077
CYP2d6-sub 0.461
CYP3a4-inh 0.331
CYP3a4-sub 0.642
Excretion
CL 4.238
T12 0.009
Toxicity
hERG 0.016
Ames 0.003
ROA 0.057
SkinSen 0.465
Carcinogencity 0.025
EI 0.072
Respiratory 0.929
NR-Aromatase 0.627
Antiviral Prediction
Antiviral No
Prediction 0.663934
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