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

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Chemoinformaics analysis of Borreline


Physiochemical Properties
Molecular Weight 266.344 nRot 3
Heavy Atom Molecular Weight 248.2 nRig 17
Exact Molecular Weight 266.142 nRing 3
Solubility: LogS -4.954 nHRing 2
Solubility: LogP 3.693 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 1 No. of Arom Bond 10
nHA 2 APOL 43.3943
nHD 1 BPOL 20.6357
Medicinal Chemistry Properties
QED 0.667
Synth 3.785
Natural Product Likeliness 0.406
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.993
Pgp-sub 0.003
HIA 0.004
CACO-2 -4.704
Distribution
MDCK 0.00002
BBB 0.069
PPB 0.954237
VDSS 0.663
Metabolism
FU 0.0226421
CYP1A2-inh 0.902
CYP1A2-sub 0.806
CYP2c19-inh 0.917
CYP2c19-sub 0.755
CYP2c9-inh 0.558
CYP2c9-sub 0.702
CYP2d6-inh 0.923
CYP2d6-sub 0.803
CYP3a4-inh 0.928
CYP3a4-sub 0.309
Excretion
CL 2.571
T12 0.188
Toxicity
hERG 0.034
Ames 0.129
ROA 0.893
SkinSen 0.601
Carcinogencity 0.083
EI 0.511
Respiratory 0.665
NR-Aromatase 0.906
Antiviral Prediction
Antiviral Yes
Prediction 0.631724
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