Chemoinformaics analysis of 3-O-trans-caffeoyltormentic acid


Molecular Weight 770.69 nRot 9
Heavy Atom Molecular Weight 728.354 nRig 36
Exact Molecular Weight 770.227 nRing 6
Solubility: LogS -3.668 nHRing 4
Solubility: LogP -1.06 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 96 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 54 No. of Aromatic Carbocycles 2
nHetero 20 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 3
No. of Carbon atom 34 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 20 No. of Arom Bond 17
nHA 20 APOL 100.825
nHD 11 BPOL 56.8907
QED 0.107
Synth 5.378
Natural Product Likeliness 1.827
NR-PPAR-gamma 0.959
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.994
HIA 0.979
CACO-2 -6.332
MDCK 0.000122741
BBB 0.184
PPB 0.755559
VDSS 0.567
FU 0.275996
CYP1A2-inh 0.001
CYP1A2-sub 0.042
CYP2c19-inh 0.007
CYP2c19-sub 0.059
CYP2c9-inh 0
CYP2c9-sub 0.247
CYP2d6-inh 0.002
CYP2d6-sub 0.151
CYP3a4-inh 0.004
CYP3a4-sub 0.002
CL 0.864
T12 0.299
hERG 0.01
Ames 0.658
ROA 0.032
SkinSen 0.007
Carcinogencity 0.08
EI 0.004
Respiratory 0.01
NR-Aromatase 0.913
Antiviral Yes
Prediction 0.769284