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

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Chemoinformaics analysis of  N-Butyl-Lactate


Physiochemical Properties
Molecular Weight 146.186 nRot 4
Heavy Atom Molecular Weight 132.074 nRig 1
Exact Molecular Weight 146.094 nRing 0
Solubility: LogS -0.443 nHRing 0
Solubility: LogP 0.798 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 23.4311
nHD 1 BPOL 16.6489
Medicinal Chemistry Properties
QED 0.469
Synth 2.507
Natural Product Likeliness 0.202
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.026
HIA 0.004
CACO-2 -4.233
Distribution
MDCK 0.0000524
BBB 0.857
PPB 0.214353
VDSS 0.928
Metabolism
FU 0.799224
CYP1A2-inh 0.289
CYP1A2-sub 0.326
CYP2c19-inh 0.102
CYP2c19-sub 0.799
CYP2c9-inh 0.025
CYP2c9-sub 0.521
CYP2d6-inh 0.006
CYP2d6-sub 0.208
CYP3a4-inh 0.01
CYP3a4-sub 0.192
Excretion
CL 6.417
T12 0.794
Toxicity
hERG 0.04
Ames 0.014
ROA 0.008
SkinSen 0.314
Carcinogencity 0.017
EI 0.984
Respiratory 0.146
NR-Aromatase 0.021
Antiviral Prediction
Antiviral No
Prediction 0.950256
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A database of all the medicinal plants having PAN India presence.
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