Chemoinformaics analysis of 4-O-Methylepisappanol


Molecular Weight 318.325 nRot 3
Heavy Atom Molecular Weight 300.181 nRig 17
Exact Molecular Weight 318.11 nRing 3
Solubility: LogS -3.121 nHRing 1
Solubility: LogP 1.758 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 0.39
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 0.518
HIA 0.228
CACO-2 -5.092
MDCK 0.00000733
BBB 0.025
PPB 0.956839
VDSS 0.703
FU 0.0475664
CYP1A2-inh 0.437
CYP1A2-sub 0.549
CYP2c19-inh 0.104
CYP2c19-sub 0.067
CYP2c9-inh 0.389
CYP2c9-sub 0.84
CYP2d6-inh 0.494
CYP2d6-sub 0.79
CYP3a4-inh 0.649
CYP3a4-sub 0.328
CL 15.016
T12 0.902
hERG 0.059
Ames 0.771
ROA 0.21
SkinSen 0.94
Carcinogencity 0.073
EI 0.893
Respiratory 0.223
NR-Aromatase 0.871
Antiviral Yes
Prediction 0.776552