Chemoinformaics analysis of Rottlerin/mallotoxin


Molecular Weight 516.546 nRot 6
Heavy Atom Molecular Weight 488.322 nRig 26
Exact Molecular Weight 516.178 nRing 4
Solubility: LogS -3.626 nHRing 1
Solubility: LogP 6.15 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 66 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 38 No. of Aromatic Carbocycles 3
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 8 No. of Arom Bond 18
nHA 8 APOL 75.1862
nHD 5 BPOL 31.5618
QED 0.216
Synth 3.314
Natural Product Likeliness 1.717
NR-PPAR-gamma 0.565
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.543
Pgp-sub 0.001
HIA 0.102
CACO-2 -5.622
MDCK 0.0000235
BBB 0.001
PPB 1.04869
VDSS 0.206
FU 0.00607257
CYP1A2-inh 0.201
CYP1A2-sub 0.359
CYP2c19-inh 0.332
CYP2c19-sub 0.062
CYP2c9-inh 0.833
CYP2c9-sub 0.66
CYP2d6-inh 0.284
CYP2d6-sub 0.177
CYP3a4-inh 0.176
CYP3a4-sub 0.189
CL 2.52
T12 0.343
hERG 0.016
Ames 0.04
ROA 0.171
SkinSen 0.958
Carcinogencity 0.457
EI 0.851
Respiratory 0.474
NR-Aromatase 0.91
Antiviral Yes
Prediction 0.862667