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

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Chemoinformaics analysis of ISOTILIARINE


Physiochemical Properties
Molecular Weight 562.666 nRot 2
Heavy Atom Molecular Weight 528.394 nRig 43
Exact Molecular Weight 562.247 nRing 8
Solubility: LogS -5.532 nHRing 4
Solubility: LogP 6.446 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 4
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 76 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 42 No. of Aromatic Carbocycles 4
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 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 5 No. of Arom Bond 24
nHA 7 APOL 87.331
nHD 2 BPOL 43.333
Medicinal Chemistry Properties
QED 0.255
Synth 5.833
Natural Product Likeliness 1.726
NR-PPAR-gamma 0.077
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.997
Pgp-sub 0.061
HIA 0.004
CACO-2 -5.71
Distribution
MDCK 0.000013
BBB 0.073
PPB 0.820006
VDSS 1.035
Metabolism
FU 0.0861698
CYP1A2-inh 0.092
CYP1A2-sub 0.938
CYP2c19-inh 0.108
CYP2c19-sub 0.909
CYP2c9-inh 0.03
CYP2c9-sub 0.432
CYP2d6-inh 0.026
CYP2d6-sub 0.954
CYP3a4-inh 0.056
CYP3a4-sub 0.946
Excretion
CL 5.801
T12 0.088
Toxicity
hERG 0.962
Ames 0.106
ROA 0.187
SkinSen 0.733
Carcinogencity 0.034
EI 0.003
Respiratory 0.44
NR-Aromatase 0.542
Antiviral Prediction
Antiviral Yes
Prediction 0.740388
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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