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

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Chemoinformaics analysis of Butanolide


Physiochemical Properties
Molecular Weight 242.315 nRot 7
Heavy Atom Molecular Weight 220.139 nRig 5
Exact Molecular Weight 242.152 nRing 1
Solubility: LogS -2.639 nHRing 1
Solubility: LogP 2.482 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 4 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 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 39.5874
nHD 2 BPOL 24.6746
Medicinal Chemistry Properties
QED 0.643
Synth 3.3
Natural Product Likeliness 1.055
NR-PPAR-gamma 0.03
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.023
HIA 0.015
CACO-2 -4.535
Distribution
MDCK 0.0000151
BBB 0.826
PPB 0.90622
VDSS 2.787
Metabolism
FU 0.142921
CYP1A2-inh 0.06
CYP1A2-sub 0.209
CYP2c19-inh 0.018
CYP2c19-sub 0.119
CYP2c9-inh 0.052
CYP2c9-sub 0.826
CYP2d6-inh 0.019
CYP2d6-sub 0.269
CYP3a4-inh 0.008
CYP3a4-sub 0.123
Excretion
CL 10.231
T12 0.913
Toxicity
hERG 0.006
Ames 0.013
ROA 0.917
SkinSen 0.455
Carcinogencity 0.599
EI 0.041
Respiratory 0.208
NR-Aromatase 0.119
Antiviral Prediction
Antiviral Yes
Prediction 0.745204
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