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

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Chemoinformaics analysis of BUTYL BUTYRATE


Physiochemical Properties
Molecular Weight 144.214 nRot 5
Heavy Atom Molecular Weight 128.086 nRig 1
Exact Molecular Weight 144.115 nRing 0
Solubility: LogS -2.582 nHRing 0
Solubility: LogP 2.837 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 0.436
Synth 1.712
Natural Product Likeliness 0.175
NR-PPAR-gamma 0.01
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.06
Pgp-sub 0.007
HIA 0.002
CACO-2 -4.303
Distribution
MDCK 0.0000323
BBB 0.969
PPB 0.755889
VDSS 0.568
Metabolism
FU 0.366016
CYP1A2-inh 0.978
CYP1A2-sub 0.677
CYP2c19-inh 0.704
CYP2c19-sub 0.676
CYP2c9-inh 0.322
CYP2c9-sub 0.726
CYP2d6-inh 0.03
CYP2d6-sub 0.203
CYP3a4-inh 0.049
CYP3a4-sub 0.2
Excretion
CL 11.991
T12 0.836
Toxicity
hERG 0.072
Ames 0.007
ROA 0.075
SkinSen 0.77
Carcinogencity 0.24
EI 0.986
Respiratory 0.136
NR-Aromatase 0.012
Antiviral Prediction
Antiviral No
Prediction 0.941148
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A database of all the medicinal plants having PAN India presence.
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