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

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Chemoinformaics analysis of (+)-PIPERITENONE


Physiochemical Properties
Molecular Weight 150.221 nRot 0
Heavy Atom Molecular Weight 136.109 nRig 8
Exact Molecular Weight 150.104 nRing 1
Solubility: LogS -2.022 nHRing 0
Solubility: LogP 2.039 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 26.8371
nHD 0 BPOL 14.9129
Medicinal Chemistry Properties
QED 0.485
Synth 3.198
Natural Product Likeliness 2.154
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.07
Pgp-sub 0.017
HIA 0.006
CACO-2 -4.476
Distribution
MDCK 0.0000202
BBB 0.09
PPB 0.887949
VDSS 1.962
Metabolism
FU 0.138754
CYP1A2-inh 0.938
CYP1A2-sub 0.943
CYP2c19-inh 0.692
CYP2c19-sub 0.89
CYP2c9-inh 0.18
CYP2c9-sub 0.709
CYP2d6-inh 0.793
CYP2d6-sub 0.641
CYP3a4-inh 0.045
CYP3a4-sub 0.456
Excretion
CL 5.312
T12 0.864
Toxicity
hERG 0.014
Ames 0.037
ROA 0.752
SkinSen 0.938
Carcinogencity 0.788
EI 0.973
Respiratory 0.97
NR-Aromatase 0.009
Antiviral Prediction
Antiviral No
Prediction 0.919663
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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