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

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Chemoinformaics analysis of Benzyl octanoate


Physiochemical Properties
Molecular Weight 234.339 nRot 8
Heavy Atom Molecular Weight 212.163 nRig 8
Exact Molecular Weight 234.162 nRing 1
Solubility: LogS -2.452 nHRing 0
Solubility: LogP 2.53 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
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 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 41.3234
nHD 0 BPOL 24.6746
Medicinal Chemistry Properties
QED 0.452
Synth 3.895
Natural Product Likeliness 3.06
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.394
Distribution
MDCK 0.0000222
BBB 0.747
PPB 0.739917
VDSS 1.716
Metabolism
FU 0.300284
CYP1A2-inh 0.111
CYP1A2-sub 0.727
CYP2c19-inh 0.036
CYP2c19-sub 0.906
CYP2c9-inh 0.032
CYP2c9-sub 0.209
CYP2d6-inh 0.008
CYP2d6-sub 0.748
CYP3a4-inh 0.036
CYP3a4-sub 0.329
Excretion
CL 16.972
T12 0.322
Toxicity
hERG 0.019
Ames 0.2
ROA 0.085
SkinSen 0.625
Carcinogencity 0.48
EI 0.863
Respiratory 0.831
NR-Aromatase 0.009
Antiviral Prediction
Antiviral Yes
Prediction 0.82157
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