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

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Chemoinformaics analysis of Piperolactam A


Physiochemical Properties
Molecular Weight 265.268 nRot 1
Heavy Atom Molecular Weight 254.18 nRig 20
Exact Molecular Weight 265.074 nRing 4
Solubility: LogS -5.64 nHRing 1
Solubility: LogP 3.928 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 3
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 14
No. of Oxygen atom 3 No. of Arom Bond 16
nHA 3 APOL 37.5607
nHD 2 BPOL 14.2093
Medicinal Chemistry Properties
QED 0.664
Synth 2.462
Natural Product Likeliness 1.004
NR-PPAR-gamma 0.955
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.007
Pgp-sub 0.14
HIA 0.037
CACO-2 -5.013
Distribution
MDCK 0.0000103
BBB 0.116
PPB 0.949415
VDSS 0.64
Metabolism
FU 0.0605529
CYP1A2-inh 0.975
CYP1A2-sub 0.912
CYP2c19-inh 0.27
CYP2c19-sub 0.233
CYP2c9-inh 0.692
CYP2c9-sub 0.798
CYP2d6-inh 0.604
CYP2d6-sub 0.316
CYP3a4-inh 0.314
CYP3a4-sub 0.108
Excretion
CL 2.096
T12 0.48
Toxicity
hERG 0.025
Ames 0.81
ROA 0.033
SkinSen 0.931
Carcinogencity 0.815
EI 0.76
Respiratory 0.85
NR-Aromatase 0.311
Antiviral Prediction
Antiviral Yes
Prediction 0.691472
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