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

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Chemoinformaics analysis of piperamine


Physiochemical Properties
Molecular Weight 280.415 nRot 4
Heavy Atom Molecular Weight 256.223 nRig 18
Exact Molecular Weight 280.194 nRing 3
Solubility: LogS -3.309 nHRing 1
Solubility: LogP 4.134 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 19 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 12
No. of Oxygen atom 0 No. of Arom Bond 12
nHA 2 APOL 49.933
nHD 0 BPOL 27.497
Medicinal Chemistry Properties
QED 0.841
Synth 1.87
Natural Product Likeliness -1.006
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.026
Pgp-sub 0.989
HIA 0.007
CACO-2 -4.717
Distribution
MDCK 0.0000187
BBB 0.979
PPB 0.883496
VDSS 3.016
Metabolism
FU 0.135493
CYP1A2-inh 0.219
CYP1A2-sub 0.57
CYP2c19-inh 0.17
CYP2c19-sub 0.972
CYP2c9-inh 0.007
CYP2c9-sub 0.04
CYP2d6-inh 0.991
CYP2d6-sub 0.896
CYP3a4-inh 0.011
CYP3a4-sub 0.661
Excretion
CL 13.974
T12 0.254
Toxicity
hERG 0.948
Ames 0.007
ROA 0.569
SkinSen 0.917
Carcinogencity 0.079
EI 0.039
Respiratory 0.983
NR-Aromatase 0.013
Antiviral Prediction
Antiviral No
Prediction 0.685556
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