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

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Chemoinformaics analysis of 2-Heptyl butyrate


Physiochemical Properties
Molecular Weight 186.295 nRot 7
Heavy Atom Molecular Weight 164.119 nRig 1
Exact Molecular Weight 186.162 nRing 0
Solubility: LogS -4.032 nHRing 0
Solubility: LogP 4.015 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 34.6434
nHD 0 BPOL 24.6746
Medicinal Chemistry Properties
QED 0.45
Synth 2.423
Natural Product Likeliness 0.702
NR-PPAR-gamma 0.445
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.806
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.365
Distribution
MDCK 0.0000257
BBB 0.896
PPB 0.941233
VDSS 0.549
Metabolism
FU 0.055748
CYP1A2-inh 0.904
CYP1A2-sub 0.517
CYP2c19-inh 0.298
CYP2c19-sub 0.595
CYP2c9-inh 0.348
CYP2c9-sub 0.903
CYP2d6-inh 0.041
CYP2d6-sub 0.126
CYP3a4-inh 0.176
CYP3a4-sub 0.195
Excretion
CL 9.389
T12 0.71
Toxicity
hERG 0.016
Ames 0.005
ROA 0.024
SkinSen 0.913
Carcinogencity 0.285
EI 0.967
Respiratory 0.092
NR-Aromatase 0.013
Antiviral Prediction
Antiviral No
Prediction 0.680946
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