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

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Chemoinformaics analysis of Piperonylamine


Physiochemical Properties
Molecular Weight 151.165 nRot 1
Heavy Atom Molecular Weight 142.093 nRig 10
Exact Molecular Weight 151.063 nRing 2
Solubility: LogS 0.192 nHRing 1
Solubility: LogP 0.857 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 3 APOL 22.0651
nHD 1 BPOL 11.9309
Medicinal Chemistry Properties
QED 0.647
Synth 1.859
Natural Product Likeliness 0.039
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.343
HIA 0.002
CACO-2 -4.375
Distribution
MDCK 0.0000292
BBB 0.353
PPB 0.195452
VDSS 2.331
Metabolism
FU 0.514398
CYP1A2-inh 0.994
CYP1A2-sub 0.353
CYP2c19-inh 0.692
CYP2c19-sub 0.607
CYP2c9-inh 0.032
CYP2c9-sub 0.723
CYP2d6-inh 0.974
CYP2d6-sub 0.924
CYP3a4-inh 0.858
CYP3a4-sub 0.226
Excretion
CL 12.533
T12 0.757
Toxicity
hERG 0.1
Ames 0.04
ROA 0.597
SkinSen 0.566
Carcinogencity 0.693
EI 0.215
Respiratory 0.94
NR-Aromatase 0.011
Antiviral Prediction
Antiviral No
Prediction 0.852496
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