Chemoinformaics analysis of 3,6-DIMETHYLCOUMARAN


Molecular Weight 148.205 nRot 0
Heavy Atom Molecular Weight 136.109 nRig 10
Exact Molecular Weight 148.089 nRing 2
Solubility: LogS -3.421 nHRing 1
Solubility: LogP 3.331 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 25.5035
nHD 0 BPOL 13.7745
QED 0.549
Synth 2.702
Natural Product Likeliness 1.091
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.075
Pgp-sub 0.02
HIA 0.003
CACO-2 -4.485
MDCK 0.000024
BBB 0.584
PPB 0.948501
VDSS 1.778
FU 0.069203
CYP1A2-inh 0.97
CYP1A2-sub 0.952
CYP2c19-inh 0.839
CYP2c19-sub 0.87
CYP2c9-inh 0.287
CYP2c9-sub 0.734
CYP2d6-inh 0.582
CYP2d6-sub 0.922
CYP3a4-inh 0.146
CYP3a4-sub 0.599
CL 11.987
T12 0.287
hERG 0.033
Ames 0.784
ROA 0.075
SkinSen 0.252
Carcinogencity 0.755
EI 0.956
Respiratory 0.426
NR-Aromatase 0.019
Antiviral No
Prediction 0.873732