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

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Chemoinformaics analysis of Butyric acid


Physiochemical Properties
Molecular Weight 88.106 nRot 2
Heavy Atom Molecular Weight 80.042 nRig 1
Exact Molecular Weight 88.0524 nRing 0
Solubility: LogS -7.381 nHRing 0
Solubility: LogP 9.137 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 14 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 4 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 1 APOL 13.6183
nHD 1 BPOL 8.89366
Medicinal Chemistry Properties
QED 0.178
Synth 2.714
Natural Product Likeliness 0.236
NR-PPAR-gamma 0.627
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.012
Pgp-sub 0.529
HIA 0.004
CACO-2 -4.982
Distribution
MDCK 0.0000138
BBB 0.046
PPB 0.995109
VDSS 2.263
Metabolism
FU 0.00808331
CYP1A2-inh 0.088
CYP1A2-sub 0.203
CYP2c19-inh 0.153
CYP2c19-sub 0.086
CYP2c9-inh 0.061
CYP2c9-sub 0.78
CYP2d6-inh 0.007
CYP2d6-sub 0.027
CYP3a4-inh 0.089
CYP3a4-sub 0.025
Excretion
CL 6.117
T12 0.016
Toxicity
hERG 0.5
Ames 0.015
ROA 0.017
SkinSen 0.966
Carcinogencity 0.2
EI 0.974
Respiratory 0.871
NR-Aromatase 0.443
Antiviral Prediction
Antiviral No
Prediction 0.984927
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