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

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Chemoinformaics analysis of Belamcandol A


Physiochemical Properties
Molecular Weight 362.554 nRot 15
Heavy Atom Molecular Weight 324.25 nRig 7
Exact Molecular Weight 362.282 nRing 1
Solubility: LogS -4.648 nHRing 0
Solubility: LogP 6.923 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 64 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 66.1541
nHD 1 BPOL 41.5939
Medicinal Chemistry Properties
QED 0.275
Synth 2.295
Natural Product Likeliness 0.942
NR-PPAR-gamma 0.92
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.173
Pgp-sub 0.002
HIA 0.017
CACO-2 -4.794
Distribution
MDCK 0.0000195
BBB 0.097
PPB 1.00062
VDSS 8.482
Metabolism
FU 0.0105926
CYP1A2-inh 0.324
CYP1A2-sub 0.864
CYP2c19-inh 0.579
CYP2c19-sub 0.454
CYP2c9-inh 0.236
CYP2c9-sub 0.967
CYP2d6-inh 0.608
CYP2d6-sub 0.946
CYP3a4-inh 0.545
CYP3a4-sub 0.096
Excretion
CL 5.284
T12 0.75
Toxicity
hERG 0.23
Ames 0.048
ROA 0.032
SkinSen 0.973
Carcinogencity 0.029
EI 0.945
Respiratory 0.614
NR-Aromatase 0.57
Antiviral Prediction
Antiviral Yes
Prediction 0.639015
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