Chemoinformaics analysis of 3,4,7-trimethylcoumarin


Molecular Weight 188.226 nRot 0
Heavy Atom Molecular Weight 176.13 nRig 12
Exact Molecular Weight 188.084 nRing 2
Solubility: LogS -4.488 nHRing 1
Solubility: LogP 3.132 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 2 No. of Arom Bond 11
nHA 2 APOL 29.6455
nHD 0 BPOL 14.6425
QED 0.595
Synth 1.955
Natural Product Likeliness -0.248
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.983
HIA 0.004
CACO-2 -4.642
MDCK 0.0000266
BBB 0.115
PPB 0.946299
VDSS 0.698
FU 0.0273796
CYP1A2-inh 0.956
CYP1A2-sub 0.95
CYP2c19-inh 0.808
CYP2c19-sub 0.818
CYP2c9-inh 0.423
CYP2c9-sub 0.847
CYP2d6-inh 0.092
CYP2d6-sub 0.909
CYP3a4-inh 0.18
CYP3a4-sub 0.365
CL 3.085
T12 0.213
hERG 0.049
Ames 0.046
ROA 0.074
SkinSen 0.432
Carcinogencity 0.663
EI 0.99
Respiratory 0.038
NR-Aromatase 0.159
Antiviral No
Prediction 0.673954