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

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Chemoinformaics analysis of Blancoic acid


Physiochemical Properties
Molecular Weight 416.514 nRot 7
Heavy Atom Molecular Weight 384.258 nRig 18
Exact Molecular Weight 416.22 nRing 3
Solubility: LogS -3.153 nHRing 2
Solubility: LogP 6.292 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 62 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 30 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 5 APOL 66.2294
nHD 2 BPOL 37.3106
Medicinal Chemistry Properties
QED 0.585
Synth 4.175
Natural Product Likeliness 2.615
NR-PPAR-gamma 0.942
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.008
Pgp-sub 0
HIA 0.015
CACO-2 -4.721
Distribution
MDCK 0.0000166
BBB 0.03
PPB 1.00952
VDSS 0.163
Metabolism
FU 0.00832382
CYP1A2-inh 0.203
CYP1A2-sub 0.77
CYP2c19-inh 0.077
CYP2c19-sub 0.869
CYP2c9-inh 0.692
CYP2c9-sub 0.963
CYP2d6-inh 0.693
CYP2d6-sub 0.214
CYP3a4-inh 0.529
CYP3a4-sub 0.476
Excretion
CL 0.887
T12 0.214
Toxicity
hERG 0.008
Ames 0.01
ROA 0.933
SkinSen 0.431
Carcinogencity 0.652
EI 0.019
Respiratory 0.525
NR-Aromatase 0.475
Antiviral Prediction
Antiviral Yes
Prediction 0.691308
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