Chemoinformaics analysis of 11,12-Dimethoxydihydrokawain


Molecular Weight 292.331 nRot 6
Heavy Atom Molecular Weight 272.171 nRig 13
Exact Molecular Weight 292.131 nRing 2
Solubility: LogS -3.149 nHRing 1
Solubility: LogP 2.753 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 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 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 5 APOL 44.0659
nHD 0 BPOL 27.8761
QED 0.754
Synth 2.873
Natural Product Likeliness 1.41
NR-PPAR-gamma 0.073
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.989
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.494
MDCK 0.0000462
BBB 0.455
PPB 0.928022
VDSS 0.477
FU 0.0412174
CYP1A2-inh 0.438
CYP1A2-sub 0.475
CYP2c19-inh 0.928
CYP2c19-sub 0.905
CYP2c9-inh 0.775
CYP2c9-sub 0.673
CYP2d6-inh 0.281
CYP2d6-sub 0.891
CYP3a4-inh 0.868
CYP3a4-sub 0.629
CL 9.079
T12 0.857
hERG 0.039
Ames 0.022
ROA 0.011
SkinSen 0.955
Carcinogencity 0.314
EI 0.413
Respiratory 0.798
NR-Aromatase 0.291
Antiviral Yes
Prediction 0.751497