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

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Chemoinformaics analysis of brefeldin A


Physiochemical Properties
Molecular Weight 280.364 nRot 0
Heavy Atom Molecular Weight 256.172 nRig 19
Exact Molecular Weight 280.167 nRing 2
Solubility: LogS -3.434 nHRing 1
Solubility: LogP 2.087 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 44 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 45.931
nHD 2 BPOL 26.681
Medicinal Chemistry Properties
QED 0.546
Synth 4.526
Natural Product Likeliness 2.339
NR-PPAR-gamma 0.874
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.805
Pgp-sub 0.752
HIA 0.027
CACO-2 -4.697
Distribution
MDCK 0.000107395
BBB 0.966
PPB 0.796749
VDSS 0.358
Metabolism
FU 0.188459
CYP1A2-inh 0.032
CYP1A2-sub 0.114
CYP2c19-inh 0.029
CYP2c19-sub 0.24
CYP2c9-inh 0.03
CYP2c9-sub 0.585
CYP2d6-inh 0.014
CYP2d6-sub 0.367
CYP3a4-inh 0.431
CYP3a4-sub 0.219
Excretion
CL 8.965
T12 0.878
Toxicity
hERG 0.027
Ames 0.024
ROA 0.74
SkinSen 0.826
Carcinogencity 0.921
EI 0.247
Respiratory 0.469
NR-Aromatase 0.006
Antiviral Prediction
Antiviral Yes
Prediction 0.758691
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A database of all the medicinal plants having PAN India presence.
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