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

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Chemoinformaics analysis of Isocolumbin


Physiochemical Properties
Molecular Weight 358.39 nRot 1
Heavy Atom Molecular Weight 336.214 nRig 26
Exact Molecular Weight 358.142 nRing 6
Solubility: LogS -4.179 nHRing 4
Solubility: LogP 2.796 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 48 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 6 No. of Arom Bond 5
nHA 6 APOL 52.8814
nHD 1 BPOL 29.0146
Medicinal Chemistry Properties
QED 0.613
Synth 5.6
Natural Product Likeliness 3.259
NR-PPAR-gamma 0.736
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.803
Pgp-sub 0.005
HIA 0.007
CACO-2 -5.03
Distribution
MDCK 0.0000227
BBB 0.87
PPB 0.806873
VDSS 1.915
Metabolism
FU 0.233417
CYP1A2-inh 0.06
CYP1A2-sub 0.746
CYP2c19-inh 0.384
CYP2c19-sub 0.411
CYP2c9-inh 0.071
CYP2c9-sub 0.027
CYP2d6-inh 0.017
CYP2d6-sub 0.125
CYP3a4-inh 0.95
CYP3a4-sub 0.338
Excretion
CL 12.968
T12 0.043
Toxicity
hERG 0.041
Ames 0.018
ROA 0.989
SkinSen 0.106
Carcinogencity 0.876
EI 0.04
Respiratory 0.973
NR-Aromatase 0.863
Antiviral Prediction
Antiviral No
Prediction 0.601073
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A database of all the medicinal plants having PAN India presence.
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