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

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Chemoinformaics analysis of Columbamine


Physiochemical Properties
Molecular Weight 338.383 nRot 3
Heavy Atom Molecular Weight 318.223 nRig 21
Exact Molecular Weight 338.139 nRing 4
Solubility: LogS -5.362 nHRing 2
Solubility: LogP 3.467 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 16
No. of Oxygen atom 4 No. of Arom Bond 17
nHA 4 APOL 51.0439
nHD 1 BPOL 26.9821
Medicinal Chemistry Properties
QED 0.746
Synth 2.737
Natural Product Likeliness 1.487
NR-PPAR-gamma 0.01
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.009
Pgp-sub 0.999
HIA 0.015
CACO-2 -5.09
Distribution
MDCK 0.0000192
BBB 0.778
PPB 0.855564
VDSS 1.048
Metabolism
FU 0.077492
CYP1A2-inh 0.407
CYP1A2-sub 0.952
CYP2c19-inh 0.023
CYP2c19-sub 0.842
CYP2c9-inh 0.008
CYP2c9-sub 0.724
CYP2d6-inh 0.44
CYP2d6-sub 0.924
CYP3a4-inh 0.028
CYP3a4-sub 0.387
Excretion
CL 10.533
T12 0.451
Toxicity
hERG 0.295
Ames 0.314
ROA 0.153
SkinSen 0.915
Carcinogencity 0.1
EI 0.065
Respiratory 0.88
NR-Aromatase 0.851
Antiviral Prediction
Antiviral Yes
Prediction 0.823562
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