Chemoinformaics analysis of cis-Chrysanthenyl isobutyrate


Molecular Weight 222.328 nRot 2
Heavy Atom Molecular Weight 200.152 nRig 9
Exact Molecular Weight 222.162 nRing 3
Solubility: LogS -4.268 nHRing 0
Solubility: LogP 4.613 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 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 39.6534
nHD 0 BPOL 24.6746
QED 0.53
Synth 4.545
Natural Product Likeliness 2.467
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.437
Pgp-sub 0.003
HIA 0.005
CACO-2 -4.409
MDCK 0.000029
BBB 0.539
PPB 0.748236
VDSS 1.462
FU 0.320383
CYP1A2-inh 0.249
CYP1A2-sub 0.124
CYP2c19-inh 0.157
CYP2c19-sub 0.836
CYP2c9-inh 0.12
CYP2c9-sub 0.165
CYP2d6-inh 0.026
CYP2d6-sub 0.372
CYP3a4-inh 0.083
CYP3a4-sub 0.34
CL 14.072
T12 0.086
hERG 0.025
Ames 0.009
ROA 0.794
SkinSen 0.173
Carcinogencity 0.294
EI 0.128
Respiratory 0.971
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.886612