Chemoinformaics analysis of 2-Methyl-2-butenyl caffeate


Molecular Weight 248.278 nRot 4
Heavy Atom Molecular Weight 232.15 nRig 9
Exact Molecular Weight 248.105 nRing 1
Solubility: LogS -2.53 nHRing 0
Solubility: LogP 3.152 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 37.2567
nHD 2 BPOL 18.6553
QED 0.372
Synth 2.494
Natural Product Likeliness 1.284
NR-PPAR-gamma 0.832
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.093
HIA 0.008
CACO-2 -4.632
MDCK 0.0000246
BBB 0.21
PPB 0.973962
VDSS 0.746
FU 0.0470515
CYP1A2-inh 0.969
CYP1A2-sub 0.144
CYP2c19-inh 0.772
CYP2c19-sub 0.084
CYP2c9-inh 0.704
CYP2c9-sub 0.853
CYP2d6-inh 0.818
CYP2d6-sub 0.566
CYP3a4-inh 0.469
CYP3a4-sub 0.235
CL 16.351
T12 0.937
hERG 0.012
Ames 0.288
ROA 0.694
SkinSen 0.936
Carcinogencity 0.229
EI 0.887
Respiratory 0.331
NR-Aromatase 0.549
Antiviral Yes
Prediction 0.568695