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Chemoinformaics analysis of Ethyl geranate


Physiochemical Properties
Molecular Weight 196.29 nRot 5
Heavy Atom Molecular Weight 176.13 nRig 3
Exact Molecular Weight 196.146 nRing 0
Solubility: LogS -3.225 nHRing 0
Solubility: LogP 3.645 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 34.9799
nHD 0 BPOL 22.6681
Medicinal Chemistry Properties
QED 0.383
Synth 2.467
Natural Product Likeliness 1.787
NR-PPAR-gamma 0.014
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.836
Pgp-sub 0.01
HIA 0.003
CACO-2 -4.404
Distribution
MDCK 0.0000292
BBB 0.647
PPB 0.942124
VDSS 2.46
Metabolism
FU 0.069614
CYP1A2-inh 0.976
CYP1A2-sub 0.643
CYP2c19-inh 0.913
CYP2c19-sub 0.8
CYP2c9-inh 0.823
CYP2c9-sub 0.762
CYP2d6-inh 0.33
CYP2d6-sub 0.153
CYP3a4-inh 0.277
CYP3a4-sub 0.283
Excretion
CL 8.496
T12 0.643
Toxicity
hERG 0.018
Ames 0.003
ROA 0.009
SkinSen 0.947
Carcinogencity 0.108
EI 0.971
Respiratory 0.092
NR-Aromatase 0.012
Antiviral Prediction
Antiviral No
Prediction 0.667874
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