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

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Chemoinformaics analysis of PIPEROVATINE


Physiochemical Properties
Molecular Weight 273.376 nRot 7
Heavy Atom Molecular Weight 250.192 nRig 9
Exact Molecular Weight 273.173 nRing 1
Solubility: LogS -3.46 nHRing 0
Solubility: LogP 3.363 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 46.4302
nHD 1 BPOL 26.2478
Medicinal Chemistry Properties
QED 0.773
Synth 2.285
Natural Product Likeliness 0.368
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.964
Pgp-sub 0.004
HIA 0.004
CACO-2 -4.68
Distribution
MDCK 0.0000225
BBB 0.602
PPB 0.968819
VDSS 0.969
Metabolism
FU 0.0316139
CYP1A2-inh 0.933
CYP1A2-sub 0.726
CYP2c19-inh 0.816
CYP2c19-sub 0.811
CYP2c9-inh 0.736
CYP2c9-sub 0.921
CYP2d6-inh 0.094
CYP2d6-sub 0.901
CYP3a4-inh 0.293
CYP3a4-sub 0.277
Excretion
CL 10.171
T12 0.756
Toxicity
hERG 0.658
Ames 0.861
ROA 0.407
SkinSen 0.964
Carcinogencity 0.539
EI 0.156
Respiratory 0.954
NR-Aromatase 0.008
Antiviral Prediction
Antiviral Yes
Prediction 0.779142
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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