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

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Chemoinformaics analysis of piperolein-b


Physiochemical Properties
Molecular Weight 335.4 nRot 0
Heavy Atom Molecular Weight 310.2 nRig 27
Exact Molecular Weight 335.173 nRing 3
Solubility: LogS -4.475 nHRing 3
Solubility: LogP 3.307 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 2
No. of Carbon atom 18 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 6 APOL 51.8398
nHD 1 BPOL 31.9982
Medicinal Chemistry Properties
QED 0.375
Synth 5.289
Natural Product Likeliness 2.984
NR-PPAR-gamma 0.724
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.95
Pgp-sub 0.076
HIA 0.093
CACO-2 -4.794
Distribution
MDCK 0.0000712
BBB 0.798
PPB 0.74378
VDSS 1.151
Metabolism
FU 0.169998
CYP1A2-inh 0.009
CYP1A2-sub 0.13
CYP2c19-inh 0.014
CYP2c19-sub 0.683
CYP2c9-inh 0.038
CYP2c9-sub 0.11
CYP2d6-inh 0.001
CYP2d6-sub 0.315
CYP3a4-inh 0.262
CYP3a4-sub 0.385
Excretion
CL 11.251
T12 0.065
Toxicity
hERG 0.012
Ames 0.013
ROA 0.146
SkinSen 0.031
Carcinogencity 0.108
EI 0.007
Respiratory 0.521
NR-Aromatase 0.029
Antiviral Prediction
Antiviral Yes
Prediction 0.802256
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