Chemoinformaics analysis of Ethyl brevifolincarboxylate


Molecular Weight 320.253 nRot 2
Heavy Atom Molecular Weight 308.157 nRig 0
Exact Molecular Weight 320.053 nRing 3
Solubility: LogS -5.475 nHRing 1
Solubility: LogP 5.378 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 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 10
No. of Oxygen atom 8 No. of Arom Bond 11
nHA 8 APOL 39.4675
nHD 3 BPOL 18.1145
QED 0.492
Synth 2.226
Natural Product Likeliness 1.039
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.005
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.28
MDCK 0.0000147
BBB 0.776
PPB 0.969686
VDSS 2.9
FU 0.0297499
CYP1A2-inh 0.948
CYP1A2-sub 0.543
CYP2c19-inh 0.541
CYP2c19-sub 0.792
CYP2c9-inh 0.489
CYP2c9-sub 0.872
CYP2d6-inh 0.079
CYP2d6-sub 0.108
CYP3a4-inh 0.067
CYP3a4-sub 0.131
CL 7.299
T12 0.214
hERG 0.048
Ames 0.006
ROA 0.044
SkinSen 0.777
Carcinogencity 0.057
EI 0.979
Respiratory 0.446
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.677592