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

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Chemoinformaics analysis of Amino-N-Butyric Acid


Physiochemical Properties
Molecular Weight 421.563 nRot 6
Heavy Atom Molecular Weight 390.315 nRig 14
Exact Molecular Weight 421.204 nRing 3
Solubility: LogS -3.179 nHRing 1
Solubility: LogP 1.753 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 60 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 29 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 31 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 3 No. of Arom Atom 10
No. of Oxygen atom 4 No. of Arom Bond 11
nHA 5 APOL 65.1486
nHD 3 BPOL 41.4734
Medicinal Chemistry Properties
QED 0.843
Synth 2.601
Natural Product Likeliness -0.995
NR-PPAR-gamma 0.959
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.068
HIA 0.007
CACO-2 -5.583
Distribution
MDCK 0.0000352
BBB 0.051
PPB 0.863786
VDSS 0.301
Metabolism
FU 0.0515875
CYP1A2-inh 0.149
CYP1A2-sub 0.529
CYP2c19-inh 0.041
CYP2c19-sub 0.473
CYP2c9-inh 0.22
CYP2c9-sub 0.868
CYP2d6-inh 0.013
CYP2d6-sub 0.327
CYP3a4-inh 0.02
CYP3a4-sub 0.09
Excretion
CL 2.341
T12 0.659
Toxicity
hERG 0.027
Ames 0.009
ROA 0.074
SkinSen 0.131
Carcinogencity 0.168
EI 0.059
Respiratory 0.581
NR-Aromatase 0.255
Antiviral Prediction
Antiviral No
Prediction 0.538011
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