Chemoinformaics analysis of 4-Methoxy stilbene


Molecular Weight 457.567 nRot 11
Heavy Atom Molecular Weight 422.287 nRig 14
Exact Molecular Weight 457.246 nRing 2
Solubility: LogS -4.943 nHRing 0
Solubility: LogP 4.662 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 68 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 35 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 72.6698
nHD 0 BPOL 46.3702
QED 0.427
Synth 2.518
Natural Product Likeliness -0.284
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.999
Pgp-sub 0.851
HIA 0.003
CACO-2 -4.852
MDCK 0.0000274
BBB 0.086
PPB 0.966652
VDSS 0.742
FU 0.0160129
CYP1A2-inh 0.138
CYP1A2-sub 0.944
CYP2c19-inh 0.653
CYP2c19-sub 0.951
CYP2c9-inh 0.504
CYP2c9-sub 0.882
CYP2d6-inh 0.043
CYP2d6-sub 0.939
CYP3a4-inh 0.674
CYP3a4-sub 0.912
CL 7.38
T12 0.712
hERG 0.553
Ames 0.073
ROA 0.037
SkinSen 0.646
Carcinogencity 0.178
EI 0.011
Respiratory 0.348
NR-Aromatase 0.582
Antiviral Yes
Prediction 0.873076