Chemoinformaics analysis of Chrysanthenyl hexanoate


Molecular Weight 250.382 nRot 5
Heavy Atom Molecular Weight 224.174 nRig 9
Exact Molecular Weight 250.193 nRing 3
Solubility: LogS -5.863 nHRing 0
Solubility: LogP 5.147 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 45.6606
nHD 0 BPOL 28.6874
QED 0.417
Synth 4.294
Natural Product Likeliness 2.118
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.305
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.506
MDCK 0.0000191
BBB 0.627
PPB 0.965604
VDSS 1.278
FU 0.0376606
CYP1A2-inh 0.327
CYP1A2-sub 0.192
CYP2c19-inh 0.598
CYP2c19-sub 0.601
CYP2c9-inh 0.581
CYP2c9-sub 0.831
CYP2d6-inh 0.051
CYP2d6-sub 0.216
CYP3a4-inh 0.593
CYP3a4-sub 0.29
CL 13.009
T12 0.06
hERG 0.016
Ames 0.005
ROA 0.483
SkinSen 0.261
Carcinogencity 0.05
EI 0.032
Respiratory 0.934
NR-Aromatase 0.031
Antiviral Yes
Prediction 0.824666