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

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Chemoinformaics analysis of 5-Hexenyl acetate


Physiochemical Properties
Molecular Weight 142.198 nRot 5
Heavy Atom Molecular Weight 128.086 nRig 19
Exact Molecular Weight 142.099 nRing 0
Solubility: LogS -1.688 nHRing 0
Solubility: LogP 1.127 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 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 14 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 24.2991
nHD 0 BPOL 16.6489
Medicinal Chemistry Properties
QED 0.728
Synth 3.962
Natural Product Likeliness 1.36
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.006
Pgp-sub 0.005
HIA 0.024
CACO-2 -4.755
Distribution
MDCK 0.0000123
BBB 0.965
PPB 0.482247
VDSS 2.4
Metabolism
FU 0.52215
CYP1A2-inh 0.49
CYP1A2-sub 0.686
CYP2c19-inh 0.071
CYP2c19-sub 0.501
CYP2c9-inh 0.046
CYP2c9-sub 0.563
CYP2d6-inh 0.848
CYP2d6-sub 0.904
CYP3a4-inh 0.081
CYP3a4-sub 0.306
Excretion
CL 11.104
T12 0.788
Toxicity
hERG 0.148
Ames 0.338
ROA 0.926
SkinSen 0.153
Carcinogencity 0.457
EI 0.012
Respiratory 0.962
NR-Aromatase 0.23
Antiviral Prediction
Antiviral No
Prediction 0.950314
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