Chemoinformaics analysis of 7-METHOXY-2-OXOCHROMENE-6-CARBALDEHYDE


Molecular Weight 204.181 nRot 2
Heavy Atom Molecular Weight 196.117 nRig 13
Exact Molecular Weight 204.042 nRing 2
Solubility: LogS -3.209 nHRing 1
Solubility: LogP 1.502 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 4 APOL 26.9123
nHD 0 BPOL 13.2337
QED 0.551
Synth 2.206
Natural Product Likeliness 0.64
NR-PPAR-gamma 0.046
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.372
HIA 0.01
CACO-2 -4.682
MDCK 0.0000155
BBB 0.435
PPB 0.74924
VDSS 1.065
FU 0.21543
CYP1A2-inh 0.965
CYP1A2-sub 0.949
CYP2c19-inh 0.172
CYP2c19-sub 0.096
CYP2c9-inh 0.025
CYP2c9-sub 0.81
CYP2d6-inh 0.053
CYP2d6-sub 0.75
CYP3a4-inh 0.031
CYP3a4-sub 0.259
CL 8.962
T12 0.682
hERG 0.121
Ames 0.082
ROA 0.045
SkinSen 0.26
Carcinogencity 0.554
EI 0.98
Respiratory 0.688
NR-Aromatase 0.067
Antiviral No
Prediction 0.682765