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

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Chemoinformaics analysis of LEUCOXOL


Physiochemical Properties
Molecular Weight 320.473 nRot 0
Heavy Atom Molecular Weight 288.217 nRig 20
Exact Molecular Weight 320.235 nRing 4
Solubility: LogS -4.064 nHRing 1
Solubility: LogP 3.31 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 55 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 57.1434
nHD 2 BPOL 33.8386
Medicinal Chemistry Properties
QED 0.673
Synth 5.769
Natural Product Likeliness 2.922
NR-PPAR-gamma 0.382
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.442
Pgp-sub 0.033
HIA 0.008
CACO-2 -4.755
Distribution
MDCK 0.0000217
BBB 0.858
PPB 0.795533
VDSS 1.873
Metabolism
FU 0.247328
CYP1A2-inh 0.013
CYP1A2-sub 0.209
CYP2c19-inh 0.019
CYP2c19-sub 0.846
CYP2c9-inh 0.087
CYP2c9-sub 0.268
CYP2d6-inh 0.003
CYP2d6-sub 0.564
CYP3a4-inh 0.101
CYP3a4-sub 0.197
Excretion
CL 10.854
T12 0.06
Toxicity
hERG 0.005
Ames 0.037
ROA 0.403
SkinSen 0.035
Carcinogencity 0.043
EI 0.013
Respiratory 0.929
NR-Aromatase 0.844
Antiviral Prediction
Antiviral No
Prediction 0.663844
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A database of all the medicinal plants having PAN India presence.
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