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Chemoinformaics analysis of Bombamalone C


Physiochemical Properties
Molecular Weight 260.289 nRot 2
Heavy Atom Molecular Weight 244.161 nRig 12
Exact Molecular Weight 260.105 nRing 2
Solubility: LogS -3.366 nHRing 0
Solubility: LogP 3.514 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 38.9267
nHD 1 BPOL 19.5233
Medicinal Chemistry Properties
QED 0.724
Synth 2.878
Natural Product Likeliness 1.577
NR-PPAR-gamma 0.963
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.001
HIA 0.015
CACO-2 -4.963
Distribution
MDCK 0.0000118
BBB 0.01
PPB 0.953913
VDSS 0.624
Metabolism
FU 0.100365
CYP1A2-inh 0.95
CYP1A2-sub 0.938
CYP2c19-inh 0.095
CYP2c19-sub 0.135
CYP2c9-inh 0.561
CYP2c9-sub 0.659
CYP2d6-inh 0.541
CYP2d6-sub 0.446
CYP3a4-inh 0.154
CYP3a4-sub 0.178
Excretion
CL 13.001
T12 0.741
Toxicity
hERG 0.025
Ames 0.472
ROA 0.544
SkinSen 0.954
Carcinogencity 0.141
EI 0.937
Respiratory 0.46
NR-Aromatase 0.731
Antiviral Prediction
Antiviral Yes
Prediction 0.614335
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