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

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Chemoinformaics analysis of ISORAUNESCINE


Physiochemical Properties
Molecular Weight 564.635 nRot 6
Heavy Atom Molecular Weight 528.347 nRig 33
Exact Molecular Weight 564.247 nRing 6
Solubility: LogS -5.038 nHRing 3
Solubility: LogP 3.491 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 77 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 41 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 1
No. of Carbon atom 31 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 15
No. of Oxygen atom 8 No. of Arom Bond 16
nHA 9 APOL 84.3905
nHD 2 BPOL 48.8115
Medicinal Chemistry Properties
QED 0.434
Synth 4.243
Natural Product Likeliness 1.032
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.998
Pgp-sub 0.018
HIA 0.014
CACO-2 -5.265
Distribution
MDCK 0.0000436
BBB 0.977
PPB 0.878027
VDSS 1.141
Metabolism
FU 0.140153
CYP1A2-inh 0.052
CYP1A2-sub 0.971
CYP2c19-inh 0.071
CYP2c19-sub 0.895
CYP2c9-inh 0.041
CYP2c9-sub 0.731
CYP2d6-inh 0.375
CYP2d6-sub 0.881
CYP3a4-inh 0.758
CYP3a4-sub 0.917
Excretion
CL 8.653
T12 0.559
Toxicity
hERG 0.614
Ames 0.016
ROA 0.766
SkinSen 0.024
Carcinogencity 0.043
EI 0.008
Respiratory 0.952
NR-Aromatase 0.037
Antiviral Prediction
Antiviral Yes
Prediction 0.86625
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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