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

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Chemoinformaics analysis of (+)-PIPERITOL


Physiochemical Properties
Molecular Weight 356.374 nRot 3
Heavy Atom Molecular Weight 336.214 nRig 25
Exact Molecular Weight 356.126 nRing 5
Solubility: LogS -4.553 nHRing 3
Solubility: LogP 2.586 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 51.5479
nHD 1 BPOL 28.7441
Medicinal Chemistry Properties
QED 0.911
Synth 3.728
Natural Product Likeliness 1.071
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.111
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.891
Distribution
MDCK 0.0000468
BBB 0.151
PPB 0.965836
VDSS 1.224
Metabolism
FU 0.0319609
CYP1A2-inh 0.184
CYP1A2-sub 0.811
CYP2c19-inh 0.814
CYP2c19-sub 0.629
CYP2c9-inh 0.611
CYP2c9-sub 0.857
CYP2d6-inh 0.873
CYP2d6-sub 0.906
CYP3a4-inh 0.916
CYP3a4-sub 0.561
Excretion
CL 15.592
T12 0.113
Toxicity
hERG 0.122
Ames 0.553
ROA 0.201
SkinSen 0.533
Carcinogencity 0.865
EI 0.345
Respiratory 0.327
NR-Aromatase 0.796
Antiviral Prediction
Antiviral Yes
Prediction 0.739467
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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