Chemoinformaics analysis of 3,5-DIMETHOXYSTILBENE


Molecular Weight 240.302 nRot 4
Heavy Atom Molecular Weight 224.174 nRig 13
Exact Molecular Weight 240.115 nRing 2
Solubility: LogS -4.868 nHRing 0
Solubility: LogP 4.396 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
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 2
nHetero 2 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 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 2 No. of Arom Bond 12
nHA 2 APOL 38.9927
nHD 0 BPOL 19.5233
QED 0.755
Synth 1.723
Natural Product Likeliness 0.033
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.996
Pgp-sub 0.003
HIA 0.008
CACO-2 -4.919
MDCK 0.0000159
BBB 0.38
PPB 0.992715
VDSS 1.096
FU 0.0158394
CYP1A2-inh 0.983
CYP1A2-sub 0.952
CYP2c19-inh 0.903
CYP2c19-sub 0.75
CYP2c9-inh 0.446
CYP2c9-sub 0.899
CYP2d6-inh 0.513
CYP2d6-sub 0.944
CYP3a4-inh 0.614
CYP3a4-sub 0.379
CL 10.365
T12 0.594
hERG 0.573
Ames 0.77
ROA 0.013
SkinSen 0.962
Carcinogencity 0.105
EI 0.972
Respiratory 0.124
NR-Aromatase 0.032
Antiviral No
Prediction 0.729769