Chemoinformaics analysis of 4-O-methylsappanol


Molecular Weight 318.325 nRot 3
Heavy Atom Molecular Weight 300.181 nRig 17
Exact Molecular Weight 318.11 nRing 3
Solubility: LogS -3.22 nHRing 1
Solubility: LogP 1.921 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 45.2043
nHD 4 BPOL 21.5297
QED 0.645
Synth 3.572
Natural Product Likeliness 2.045
NR-PPAR-gamma 0.109
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.725
HIA 0.118
CACO-2 -4.822
MDCK 0.00000889
BBB 0.028
PPB 0.945574
VDSS 0.616
FU 0.0673661
CYP1A2-inh 0.303
CYP1A2-sub 0.56
CYP2c19-inh 0.067
CYP2c19-sub 0.067
CYP2c9-inh 0.289
CYP2c9-sub 0.808
CYP2d6-inh 0.438
CYP2d6-sub 0.727
CYP3a4-inh 0.587
CYP3a4-sub 0.327
CL 15.408
T12 0.854
hERG 0.036
Ames 0.756
ROA 0.287
SkinSen 0.951
Carcinogencity 0.271
EI 0.907
Respiratory 0.429
NR-Aromatase 0.845
Antiviral Yes
Prediction 0.776552