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

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Chemoinformaics analysis of Hexyl acetate


Physiochemical Properties
Molecular Weight 144.214 nRot 5
Heavy Atom Molecular Weight 128.086 nRig 6
Exact Molecular Weight 144.115 nRing 0
Solubility: LogS -0.881 nHRing 0
Solubility: LogP 2.025 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 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 8 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 25.6327
nHD 0 BPOL 18.6553
Medicinal Chemistry Properties
QED 0.597
Synth 2.685
Natural Product Likeliness 0.897
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.822
HIA 0.008
CACO-2 -4.443
Distribution
MDCK 0.00000797
BBB 0.879
PPB 0.174222
VDSS 1.792
Metabolism
FU 0.761128
CYP1A2-inh 0.097
CYP1A2-sub 0.82
CYP2c19-inh 0.044
CYP2c19-sub 0.837
CYP2c9-inh 0.003
CYP2c9-sub 0.084
CYP2d6-inh 0.583
CYP2d6-sub 0.896
CYP3a4-inh 0.008
CYP3a4-sub 0.236
Excretion
CL 7.552
T12 0.284
Toxicity
hERG 0.051
Ames 0.011
ROA 0.951
SkinSen 0.919
Carcinogencity 0.262
EI 0.618
Respiratory 0.964
NR-Aromatase 0.005
Antiviral Prediction
Antiviral No
Prediction 0.941148
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