Chemoinformaics analysis of CHRYSANTHEMIC-ACID-ESTER


Molecular Weight 254.241 nRot 0
Heavy Atom Molecular Weight 244.161 nRig 18
Exact Molecular Weight 254.058 nRing 3
Solubility: LogS -5.85 nHRing 0
Solubility: LogP 4.158 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 34.9259
nHD 2 BPOL 11.7681
QED 0.644
Synth 2.189
Natural Product Likeliness 1.035
NR-PPAR-gamma 0.949
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.034
Pgp-sub 0.001
HIA 0.009
CACO-2 -4.936
MDCK 0.000014
BBB 0.135
PPB 0.996354
VDSS 0.457
FU 0.00833013
CYP1A2-inh 0.954
CYP1A2-sub 0.411
CYP2c19-inh 0.279
CYP2c19-sub 0.06
CYP2c9-inh 0.636
CYP2c9-sub 0.402
CYP2d6-inh 0.537
CYP2d6-sub 0.228
CYP3a4-inh 0.599
CYP3a4-sub 0.138
CL 6.205
T12 0.137
hERG 0.027
Ames 0.886
ROA 0.23
SkinSen 0.517
Carcinogencity 0.908
EI 0.98
Respiratory 0.072
NR-Aromatase 0.206
Antiviral Yes
Prediction 0.719498