Chemoinformaics analysis of Trans-resversatrol


Molecular Weight 228.247 nRot 2
Heavy Atom Molecular Weight 216.151 nRig 13
Exact Molecular Weight 228.079 nRing 2
Solubility: LogS -2.273 nHRing 0
Solubility: LogP 2.994 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 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 12
No. of Oxygen atom 3 No. of Arom Bond 12
nHA 3 APOL 33.7875
nHD 3 BPOL 12.0385
QED 0.692
Synth 2.112
Natural Product Likeliness 0.754
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.455
Pgp-sub 0.102
HIA 0.012
CACO-2 -4.916
MDCK 0.0000143
BBB 0.032
PPB 0.972684
VDSS 0.822
FU 0.0262024
CYP1A2-inh 0.976
CYP1A2-sub 0.11
CYP2c19-inh 0.229
CYP2c19-sub 0.056
CYP2c9-inh 0.356
CYP2c9-sub 0.957
CYP2d6-inh 0.629
CYP2d6-sub 0.915
CYP3a4-inh 0.943
CYP3a4-sub 0.163
CL 15.661
T12 0.924
hERG 0.109
Ames 0.076
ROA 0.451
SkinSen 0.959
Carcinogencity 0.287
EI 0.97
Respiratory 0.405
NR-Aromatase 0.413
Antiviral No
Prediction 0.731179