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

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Chemoinformaics analysis of Butyl octanoate


Physiochemical Properties
Molecular Weight 200.322 nRot 9
Heavy Atom Molecular Weight 176.13 nRig 12
Exact Molecular Weight 200.178 nRing 0
Solubility: LogS -5.488 nHRing 0
Solubility: LogP 5.236 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 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 24 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 37.647
nHD 0 BPOL 26.681
Medicinal Chemistry Properties
QED 0.542
Synth 3.964
Natural Product Likeliness 2.675
NR-PPAR-gamma 0.011
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.033
Pgp-sub 0
HIA 0.003
CACO-2 -4.446
Distribution
MDCK 0.0000137
BBB 0.865
PPB 0.903741
VDSS 3.212
Metabolism
FU 0.0636917
CYP1A2-inh 0.394
CYP1A2-sub 0.762
CYP2c19-inh 0.239
CYP2c19-sub 0.938
CYP2c9-inh 0.198
CYP2c9-sub 0.703
CYP2d6-inh 0.202
CYP2d6-sub 0.91
CYP3a4-inh 0.579
CYP3a4-sub 0.31
Excretion
CL 11.16
T12 0.068
Toxicity
hERG 0.008
Ames 0.009
ROA 0.017
SkinSen 0.07
Carcinogencity 0.879
EI 0.685
Respiratory 0.915
NR-Aromatase 0.127
Antiviral Prediction
Antiviral Yes
Prediction 0.678033
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