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

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Chemoinformaics analysis of PUNJABINE


Physiochemical Properties
Molecular Weight 592.648 nRot 6
Heavy Atom Molecular Weight 560.392 nRig 40
Exact Molecular Weight 592.221 nRing 7
Solubility: LogS -7.878 nHRing 3
Solubility: LogP 5.831 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 4
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 76 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 44 No. of Aromatic Carbocycles 4
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 35 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 24
No. of Oxygen atom 7 No. of Arom Bond 24
nHA 8 APOL 87.6014
nHD 1 BPOL 44.2026
Medicinal Chemistry Properties
QED 0.229
Synth 3.7
Natural Product Likeliness 1.07
NR-PPAR-gamma 0.101
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.894
Pgp-sub 0.213
HIA 0.048
CACO-2 -5.289
Distribution
MDCK 0.0000283
BBB 0.116
PPB 0.947678
VDSS 0.596
Metabolism
FU 0.0204258
CYP1A2-inh 0.126
CYP1A2-sub 0.93
CYP2c19-inh 0.195
CYP2c19-sub 0.568
CYP2c9-inh 0.259
CYP2c9-sub 0.554
CYP2d6-inh 0.01
CYP2d6-sub 0.906
CYP3a4-inh 0.174
CYP3a4-sub 0.926
Excretion
CL 3.714
T12 0.218
Toxicity
hERG 0.801
Ames 0.651
ROA 0.525
SkinSen 0.498
Carcinogencity 0.645
EI 0.006
Respiratory 0.86
NR-Aromatase 0.326
Antiviral Prediction
Antiviral Yes
Prediction 0.759184
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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