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

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Chemoinformaics analysis of Budmunchiamine B


Physiochemical Properties
Molecular Weight 424.718 nRot 8
Heavy Atom Molecular Weight 372.302 nRig 1
Exact Molecular Weight 424.414 nRing 1
Solubility: LogS -0.283 nHRing 1
Solubility: LogP 0.613 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 3 No. of Aliphatic Carbocycles Rings 0
Atoms Count 82 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 1
No. of Carbon atom 25 No. of Saturated Rings 1
No. of Nitrogen atom 4 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 4 APOL 81.6252
nHD 1 BPOL 58.7348
Medicinal Chemistry Properties
QED 0.59
Synth 3.634
Natural Product Likeliness 0.881
NR-PPAR-gamma 0.019
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.009
HIA 0.008
CACO-2 -4.316
Distribution
MDCK 0.0000184
BBB 0.968
PPB 0.377252
VDSS 1.308
Metabolism
FU 0.68596
CYP1A2-inh 0.037
CYP1A2-sub 0.712
CYP2c19-inh 0.018
CYP2c19-sub 0.881
CYP2c9-inh 0.005
CYP2c9-sub 0.081
CYP2d6-inh 0.01
CYP2d6-sub 0.278
CYP3a4-inh 0.007
CYP3a4-sub 0.279
Excretion
CL 5.919
T12 0.81
Toxicity
hERG 0.02
Ames 0.077
ROA 0.208
SkinSen 0.373
Carcinogencity 0.168
EI 0.981
Respiratory 0.46
NR-Aromatase 0.006
Antiviral Prediction
Antiviral Yes
Prediction 0.717941
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