Chemoinformaics analysis of Delta-13(18)-Glaucarubin


Molecular Weight 496.553 nRot 3
Heavy Atom Molecular Weight 460.265 nRig 25
Exact Molecular Weight 496.231 nRing 5
Solubility: LogS -3.384 nHRing 2
Solubility: LogP 1.123 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 71 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 2
No. of Carbon atom 25 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 10 APOL 73.7746
nHD 5 BPOL 43.0595
QED 0.258
Synth 6.785
Natural Product Likeliness 3.802
NR-PPAR-gamma 0.531
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.88
Pgp-sub 0.998
HIA 0.884
CACO-2 -5.4
MDCK 0.000114657
BBB 0.595
PPB 0.479092
VDSS 0.956
FU 0.39372
CYP1A2-inh 0.001
CYP1A2-sub 0.632
CYP2c19-inh 0.003
CYP2c19-sub 0.619
CYP2c9-inh 0.001
CYP2c9-sub 0.071
CYP2d6-inh 0.001
CYP2d6-sub 0.12
CYP3a4-inh 0.06
CYP3a4-sub 0.226
CL 2.178
T12 0.042
hERG 0.005
Ames 0.02
ROA 0.165
SkinSen 0.008
Carcinogencity 0.012
EI 0.005
Respiratory 0.114
NR-Aromatase 0.279
Antiviral Yes
Prediction 0.776475