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

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Chemoinformaics analysis of PIPEROLEIN-A


Physiochemical Properties
Molecular Weight 315.413 nRot 6
Heavy Atom Molecular Weight 290.213 nRig 18
Exact Molecular Weight 315.183 nRing 3
Solubility: LogS -4.368 nHRing 2
Solubility: LogP 4.023 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 1
No. of Carbon atom 19 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 51.9058
nHD 0 BPOL 31.1302
Medicinal Chemistry Properties
QED 0.745
Synth 2.186
Natural Product Likeliness 0.125
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.984
Pgp-sub 0.012
HIA 0.001
CACO-2 -4.796
Distribution
MDCK 0.0000302
BBB 0.932
PPB 0.964888
VDSS 0.974
Metabolism
FU 0.0364335
CYP1A2-inh 0.967
CYP1A2-sub 0.365
CYP2c19-inh 0.898
CYP2c19-sub 0.255
CYP2c9-inh 0.623
CYP2c9-sub 0.739
CYP2d6-inh 0.939
CYP2d6-sub 0.883
CYP3a4-inh 0.951
CYP3a4-sub 0.19
Excretion
CL 13.488
T12 0.43
Toxicity
hERG 0.427
Ames 0.005
ROA 0.027
SkinSen 0.969
Carcinogencity 0.622
EI 0.103
Respiratory 0.506
NR-Aromatase 0.21
Antiviral Prediction
Antiviral Yes
Prediction 0.735435
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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