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

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Chemoinformaics analysis of EUPHORBADIENOL


Physiochemical Properties
Molecular Weight 440.756 nRot 5
Heavy Atom Molecular Weight 388.34 nRig 21
Exact Molecular Weight 440.402 nRing 4
Solubility: LogS -5.832 nHRing 0
Solubility: LogP 7.284 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 84 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 31 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 87.2452
nHD 1 BPOL 52.1668
Medicinal Chemistry Properties
QED 0.424
Synth 4.652
Natural Product Likeliness 3.383
NR-PPAR-gamma 0.292
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.961
Pgp-sub 0
HIA 0.009
CACO-2 -4.928
Distribution
MDCK 0.00000944
BBB 0.188
PPB 0.968621
VDSS 2.126
Metabolism
FU 0.0166827
CYP1A2-inh 0.026
CYP1A2-sub 0.578
CYP2c19-inh 0.069
CYP2c19-sub 0.98
CYP2c9-inh 0.106
CYP2c9-sub 0.561
CYP2d6-inh 0.038
CYP2d6-sub 0.865
CYP3a4-inh 0.378
CYP3a4-sub 0.853
Excretion
CL 10.911
T12 0.006
Toxicity
hERG 0.006
Ames 0.024
ROA 0.091
SkinSen 0.048
Carcinogencity 0.017
EI 0.304
Respiratory 0.616
NR-Aromatase 0.314
Antiviral Prediction
Antiviral No
Prediction 0.554195
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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