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

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Chemoinformaics analysis of ISONUATIGENIN


Physiochemical Properties
Molecular Weight 430.629 nRot 0
Heavy Atom Molecular Weight 388.293 nRig 30
Exact Molecular Weight 430.308 nRing 6
Solubility: LogS -5.189 nHRing 2
Solubility: LogP 4.439 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 73 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 76.3033
nHD 2 BPOL 45.6067
Medicinal Chemistry Properties
QED 0.541
Synth 5.406
Natural Product Likeliness 3.315
NR-PPAR-gamma 0.017
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.234
Pgp-sub 0.002
HIA 0.01
CACO-2 -4.791
Distribution
MDCK 0.0000419
BBB 0.525
PPB 0.945896
VDSS 1.686
Metabolism
FU 0.0329451
CYP1A2-inh 0.012
CYP1A2-sub 0.617
CYP2c19-inh 0.045
CYP2c19-sub 0.929
CYP2c9-inh 0.116
CYP2c9-sub 0.06
CYP2d6-inh 0.005
CYP2d6-sub 0.296
CYP3a4-inh 0.481
CYP3a4-sub 0.581
Excretion
CL 21.656
T12 0.038
Toxicity
hERG 0.015
Ames 0.041
ROA 0.887
SkinSen 0.043
Carcinogencity 0.38
EI 0.008
Respiratory 0.194
NR-Aromatase 0.628
Antiviral Prediction
Antiviral Yes
Prediction 0.755881
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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