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Chemoinformaics analysis of Butyl angelate


Physiochemical Properties
Molecular Weight 156.225 nRot 4
Heavy Atom Molecular Weight 140.097 nRig 2
Exact Molecular Weight 156.115 nRing 0
Solubility: LogS -2.311 nHRing 0
Solubility: LogP 2.703 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 27.3027
nHD 0 BPOL 18.6553
Medicinal Chemistry Properties
QED 0.354
Synth 2.249
Natural Product Likeliness 1.449
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.008
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.21
Distribution
MDCK 0.0000247
BBB 0.438
PPB 0.837087
VDSS 0.983
Metabolism
FU 0.261666
CYP1A2-inh 0.972
CYP1A2-sub 0.905
CYP2c19-inh 0.869
CYP2c19-sub 0.796
CYP2c9-inh 0.546
CYP2c9-sub 0.429
CYP2d6-inh 0.37
CYP2d6-sub 0.173
CYP3a4-inh 0.176
CYP3a4-sub 0.252
Excretion
CL 10.575
T12 0.775
Toxicity
hERG 0.044
Ames 0.009
ROA 0.019
SkinSen 0.877
Carcinogencity 0.131
EI 0.993
Respiratory 0.433
NR-Aromatase 0.026
Antiviral Prediction
Antiviral No
Prediction 0.947222
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