Chemoinformaics analysis of Carumbelloside II


Molecular Weight 494.625 nRot 4
Heavy Atom Molecular Weight 452.289 nRig 18
Exact Molecular Weight 494.288 nRing 5
Solubility: LogS -3.573 nHRing 1
Solubility: LogP 2.78 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 77 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 1
No. of Carbon atom 27 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 79.5113
nHD 5 BPOL 46.4747
QED 0.511
Synth 2.528
Natural Product Likeliness 1.424
NR-PPAR-gamma 0.929
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.378
HIA 0.028
CACO-2 -5.007
MDCK 0.00000938
BBB 0.015
PPB 0.962509
VDSS 0.497
FU 0.0428135
CYP1A2-inh 0.978
CYP1A2-sub 0.115
CYP2c19-inh 0.109
CYP2c19-sub 0.045
CYP2c9-inh 0.581
CYP2c9-sub 0.843
CYP2d6-inh 0.561
CYP2d6-sub 0.416
CYP3a4-inh 0.619
CYP3a4-sub 0.075
CL 9.175
T12 0.885
hERG 0.083
Ames 0.218
ROA 0.063
SkinSen 0.952
Carcinogencity 0.088
EI 0.944
Respiratory 0.179
NR-Aromatase 0.842
Antiviral Yes
Prediction 0.818821