Chemoinformaics analysis of CICHORIC-ACID-METHYL-ESTER


Molecular Weight 448.38 nRot 9
Heavy Atom Molecular Weight 428.22 nRig 16
Exact Molecular Weight 448.101 nRing 2
Solubility: LogS -2.321 nHRing 0
Solubility: LogP 1.471 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 11 No. of Arom Bond 12
nHA 9 APOL 57.2279
nHD 6 BPOL 26.1401
QED 0.181
Synth 3.545
Natural Product Likeliness 1.294
NR-PPAR-gamma 0.647
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.032
HIA 0.36
CACO-2 -6.233
MDCK 0.0000304
BBB 0.07
PPB 0.973417
VDSS 0.315
FU 0.0311848
CYP1A2-inh 0.054
CYP1A2-sub 0.067
CYP2c19-inh 0.045
CYP2c19-sub 0.042
CYP2c9-inh 0.276
CYP2c9-sub 0.544
CYP2d6-inh 0.013
CYP2d6-sub 0.151
CYP3a4-inh 0.088
CYP3a4-sub 0.02
CL 3.785
T12 0.967
hERG 0.007
Ames 0.019
ROA 0.059
SkinSen 0.597
Carcinogencity 0.068
EI 0.151
Respiratory 0.035
NR-Aromatase 0.05
Antiviral Yes
Prediction 0.763233