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

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Chemoinformaics analysis of ISOTUBULOSINE


Physiochemical Properties
Molecular Weight 475.633 nRot 5
Heavy Atom Molecular Weight 438.337 nRig 31
Exact Molecular Weight 475.283 nRing 6
Solubility: LogS -2.473 nHRing 4
Solubility: LogP 3.926 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 72 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 35 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 37 No. of Saturated Hetero Cycles 1
No. of Carbon atom 29 No. of Saturated Rings 1
No. of Nitrogen atom 3 No. of Arom Atom 15
No. of Oxygen atom 3 No. of Arom Bond 16
nHA 5 APOL 78.8073
nHD 3 BPOL 43.4407
Medicinal Chemistry Properties
QED 0.478
Synth 4.061
Natural Product Likeliness 1.203
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.588
Pgp-sub 0.698
HIA 0.006
CACO-2 -5.568
Distribution
MDCK 0.00000647
BBB 0.73
PPB 0.872349
VDSS 2.312
Metabolism
FU 0.0855127
CYP1A2-inh 0.059
CYP1A2-sub 0.942
CYP2c19-inh 0.084
CYP2c19-sub 0.912
CYP2c9-inh 0.008
CYP2c9-sub 0.253
CYP2d6-inh 0.759
CYP2d6-sub 0.949
CYP3a4-inh 0.125
CYP3a4-sub 0.921
Excretion
CL 6.072
T12 0.464
Toxicity
hERG 0.969
Ames 0.111
ROA 0.771
SkinSen 0.473
Carcinogencity 0.033
EI 0.007
Respiratory 0.919
NR-Aromatase 0.286
Antiviral Prediction
Antiviral Yes
Prediction 0.899117
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

Our Other Tools

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