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Chemoinformaics analysis of Allyl heptanoate


Physiochemical Properties
Molecular Weight 170.252 nRot 7
Heavy Atom Molecular Weight 152.108 nRig 28
Exact Molecular Weight 170.131 nRing 0
Solubility: LogS -3.024 nHRing 0
Solubility: LogP 3.27 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 30.3063
nHD 0 BPOL 20.6617
Medicinal Chemistry Properties
QED 0.745
Synth 4.16
Natural Product Likeliness 0.769
NR-PPAR-gamma 0.001
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.076
Pgp-sub 0.299
HIA 0.001
CACO-2 -4.822
Distribution
MDCK 0.0000351
BBB 0.933
PPB 0.958032
VDSS 1.278
Metabolism
FU 0.0432148
CYP1A2-inh 0.928
CYP1A2-sub 0.549
CYP2c19-inh 0.96
CYP2c19-sub 0.857
CYP2c9-inh 0.11
CYP2c9-sub 0.775
CYP2d6-inh 0.97
CYP2d6-sub 0.932
CYP3a4-inh 0.946
CYP3a4-sub 0.924
Excretion
CL 20.094
T12 0.188
Toxicity
hERG 0.104
Ames 0.635
ROA 0.351
SkinSen 0.174
Carcinogencity 0.952
EI 0.01
Respiratory 0.868
NR-Aromatase 0.002
Antiviral Prediction
Antiviral No
Prediction 0.957674
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