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

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Chemoinformaics analysis of Belamcandaquinone B


Physiochemical Properties
Molecular Weight 677.023 nRot 29
Heavy Atom Molecular Weight 608.479 nRig 15
Exact Molecular Weight 676.507 nRing 2
Solubility: LogS -1.221 nHRing 0
Solubility: LogP 11.785 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 117 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 49 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 68 No. of Saturated Hetero Cycles 0
No. of Carbon atom 44 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 5 APOL 122.832
nHD 1 BPOL 73.4261
Medicinal Chemistry Properties
QED 0.047
Synth 3.364
Natural Product Likeliness 0.897
NR-PPAR-gamma 0.875
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.071
CACO-2 -5.091
Distribution
MDCK 0.0000111
BBB 0.006
PPB 1.06751
VDSS 10
Metabolism
FU 0.00287904
CYP1A2-inh 0.098
CYP1A2-sub 0.213
CYP2c19-inh 0.226
CYP2c19-sub 0.064
CYP2c9-inh 0.066
CYP2c9-sub 0.994
CYP2d6-inh 0.183
CYP2d6-sub 0.967
CYP3a4-inh 0.196
CYP3a4-sub 0.023
Excretion
CL 3.047
T12 0.285
Toxicity
hERG 0.27
Ames 0.113
ROA 0.028
SkinSen 0.985
Carcinogencity 0.012
EI 0.877
Respiratory 0.492
NR-Aromatase 0.824
Antiviral Prediction
Antiviral Yes
Prediction 0.779911
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