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

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Chemoinformaics analysis of Belamcandin


Physiochemical Properties
Molecular Weight 462.407 nRot 5
Heavy Atom Molecular Weight 440.231 nRig 24
Exact Molecular Weight 462.116 nRing 4
Solubility: LogS -4.013 nHRing 2
Solubility: LogP 0.461 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 11 No. of Arom Bond 17
nHA 11 APOL 60.2314
nHD 6 BPOL 29.8826
Medicinal Chemistry Properties
QED 0.302
Synth 3.946
Natural Product Likeliness 1.963
NR-PPAR-gamma 0.584
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.014
Pgp-sub 0.446
HIA 0.267
CACO-2 -6.245
Distribution
MDCK 0.000015
BBB 0.05
PPB 0.87315
VDSS 0.672
Metabolism
FU 0.11697
CYP1A2-inh 0.063
CYP1A2-sub 0.098
CYP2c19-inh 0.024
CYP2c19-sub 0.062
CYP2c9-inh 0.028
CYP2c9-sub 0.322
CYP2d6-inh 0.176
CYP2d6-sub 0.185
CYP3a4-inh 0.059
CYP3a4-sub 0.025
Excretion
CL 3.47
T12 0.818
Toxicity
hERG 0.299
Ames 0.433
ROA 0.107
SkinSen 0.468
Carcinogencity 0.187
EI 0.053
Respiratory 0.017
NR-Aromatase 0.507
Antiviral Prediction
Antiviral Yes
Prediction 0.955625
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