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

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Chemoinformaics analysis of DEOXYTUBULOSINE


Physiochemical Properties
Molecular Weight 459.634 nRot 5
Heavy Atom Molecular Weight 422.338 nRig 31
Exact Molecular Weight 459.289 nRing 6
Solubility: LogS -3.096 nHRing 4
Solubility: LogP 4.391 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 71 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 5 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 2 No. of Arom Bond 16
nHA 4 APOL 78.0053
nHD 2 BPOL 43.4407
Medicinal Chemistry Properties
QED 0.536
Synth 3.934
Natural Product Likeliness 1.021
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.972
Pgp-sub 0.975
HIA 0.003
CACO-2 -5.295
Distribution
MDCK 0.00000913
BBB 0.912
PPB 0.928301
VDSS 2.243
Metabolism
FU 0.0331267
CYP1A2-inh 0.056
CYP1A2-sub 0.947
CYP2c19-inh 0.109
CYP2c19-sub 0.958
CYP2c9-inh 0.008
CYP2c9-sub 0.141
CYP2d6-inh 0.899
CYP2d6-sub 0.95
CYP3a4-inh 0.171
CYP3a4-sub 0.927
Excretion
CL 4.873
T12 0.181
Toxicity
hERG 0.982
Ames 0.094
ROA 0.782
SkinSen 0.11
Carcinogencity 0.035
EI 0.007
Respiratory 0.928
NR-Aromatase 0.395
Antiviral Prediction
Antiviral Yes
Prediction 0.863539
OSADHI

A database of all the medicinal plants having PAN India presence.
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