Chemoinformaics analysis of 3-O-TRANS-P-COUMAROYL-ROTUNDIC-ACID


Molecular Weight 632.838 nRot 5
Heavy Atom Molecular Weight 580.422 nRig 36
Exact Molecular Weight 632.371 nRing 6
Solubility: LogS -4.063 nHRing 0
Solubility: LogP 5.318 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 98 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 46 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 39 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 7 No. of Arom Bond 6
nHA 6 APOL 105.417
nHD 4 BPOL 55.6388
QED 0.158
Synth 5.339
Natural Product Likeliness 2.972
NR-PPAR-gamma 0.972
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.005
Pgp-sub 0.005
HIA 0.106
CACO-2 -5.52
MDCK 0.0000168
BBB 0.449
PPB 0.992669
VDSS 0.48
FU 0.0134313
CYP1A2-inh 0.01
CYP1A2-sub 0.376
CYP2c19-inh 0.023
CYP2c19-sub 0.684
CYP2c9-inh 0.126
CYP2c9-sub 0.472
CYP2d6-inh 0.029
CYP2d6-sub 0.185
CYP3a4-inh 0.286
CYP3a4-sub 0.332
CL 4.312
T12 0.052
hERG 0.008
Ames 0.015
ROA 0.417
SkinSen 0.015
Carcinogencity 0.143
EI 0.01
Respiratory 0.907
NR-Aromatase 0.911
Antiviral Yes
Prediction 0.870245