Chemoinformaics analysis of COUMARIN-3-CARBOXYLIC-ACID


Molecular Weight 190.154 nRot 1
Heavy Atom Molecular Weight 184.106 nRig 13
Exact Molecular Weight 190.027 nRing 2
Solubility: LogS -2.316 nHRing 1
Solubility: LogP 1.37 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 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 10
No. of Oxygen atom 4 No. of Arom Bond 11
nHA 3 APOL 23.9088
nHD 1 BPOL 9.49124
QED 0.691
Synth 1.791
Natural Product Likeliness -0.215
NR-PPAR-gamma 0.055
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.043
HIA 0.008
CACO-2 -4.903
MDCK 0.0000154
BBB 0.142
PPB 0.813682
VDSS 0.383
FU 0.143242
CYP1A2-inh 0.092
CYP1A2-sub 0.096
CYP2c19-inh 0.041
CYP2c19-sub 0.054
CYP2c9-inh 0.031
CYP2c9-sub 0.187
CYP2d6-inh 0.008
CYP2d6-sub 0.112
CYP3a4-inh 0.013
CYP3a4-sub 0.063
CL 1.059
T12 0.836
hERG 0.034
Ames 0.009
ROA 0.324
SkinSen 0.241
Carcinogencity 0.206
EI 0.967
Respiratory 0.078
NR-Aromatase 0.007
Antiviral No
Prediction 0.772628