Chemoinformaics analysis of CAFFEIC-ACID-ESTER


Molecular Weight 194.186 nRot 2
Heavy Atom Molecular Weight 184.106 nRig 8
Exact Molecular Weight 194.058 nRing 1
Solubility: LogS -1.27 nHRing 0
Solubility: LogP 1.957 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
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 10 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 26.5759
nHD 2 BPOL 12.6361
QED 0.423
Synth 2.065
Natural Product Likeliness 1.131
NR-PPAR-gamma 0.375
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.077
HIA 0.02
CACO-2 -4.631
MDCK 0.0000197
BBB 0.185
PPB 0.858366
VDSS 0.39
FU 0.104198
CYP1A2-inh 0.899
CYP1A2-sub 0.696
CYP2c19-inh 0.252
CYP2c19-sub 0.078
CYP2c9-inh 0.436
CYP2c9-sub 0.86
CYP2d6-inh 0.164
CYP2d6-sub 0.732
CYP3a4-inh 0.292
CYP3a4-sub 0.227
CL 15.624
T12 0.93
hERG 0.034
Ames 0.375
ROA 0.801
SkinSen 0.94
Carcinogencity 0.392
EI 0.461
Respiratory 0.448
NR-Aromatase 0.195
Antiviral No
Prediction 0.870962