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

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Chemoinformaics analysis of EUPHORBIASTEROID


Physiochemical Properties
Molecular Weight 552.664 nRot 5
Heavy Atom Molecular Weight 512.344 nRig 30
Exact Molecular Weight 552.272 nRing 5
Solubility: LogS -5.222 nHRing 1
Solubility: LogP 4.287 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 80 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 40 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 1
No. of Carbon atom 32 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 8 No. of Arom Bond 6
nHA 8 APOL 86.5277
nHD 0 BPOL 50.5443
Medicinal Chemistry Properties
QED 0.301
Synth 5.712
Natural Product Likeliness 2.365
NR-PPAR-gamma 0.1
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0
HIA 0.029
CACO-2 -5.03
Distribution
MDCK 0.0000359
BBB 0.703
PPB 0.904239
VDSS 0.996
Metabolism
FU 0.107594
CYP1A2-inh 0.016
CYP1A2-sub 0.08
CYP2c19-inh 0.21
CYP2c19-sub 0.447
CYP2c9-inh 0.535
CYP2c9-sub 0.069
CYP2d6-inh 0.06
CYP2d6-sub 0.056
CYP3a4-inh 0.84
CYP3a4-sub 0.712
Excretion
CL 8.304
T12 0.083
Toxicity
hERG 0.111
Ames 0.026
ROA 0.983
SkinSen 0.404
Carcinogencity 0.03
EI 0.007
Respiratory 0.026
NR-Aromatase 0.397
Antiviral Prediction
Antiviral Yes
Prediction 0.821537
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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