Chemoinformaics analysis of 3-METHOXY-8,8-DIMETHYL-2-PHENYLPYRANO[2,3-F]CHROMEN-4-ONE


Molecular Weight 334.371 nRot 2
Heavy Atom Molecular Weight 316.227 nRig 37
Exact Molecular Weight 334.121 nRing 4
Solubility: LogS -1.117 nHRing 2
Solubility: LogP -0.487 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 4 No. of Arom Bond 17
nHA 4 APOL 50.2803
nHD 0 BPOL 24.1337
QED 0.048
Synth 6.219
Natural Product Likeliness 1.746
NR-PPAR-gamma 0.283
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.971
HIA 0.995
CACO-2 -6.077
MDCK 0.000265263
BBB 0.19
PPB 0.392982
VDSS 0.374
FU 0.172231
CYP1A2-inh 0.002
CYP1A2-sub 0.029
CYP2c19-inh 0.012
CYP2c19-sub 0.087
CYP2c9-inh 0.001
CYP2c9-sub 0.07
CYP2d6-inh 0.002
CYP2d6-sub 0.095
CYP3a4-inh 0.095
CYP3a4-sub 0.18
CL 1.373
T12 0.157
hERG 0.118
Ames 0.164
ROA 0.816
SkinSen 0.023
Carcinogencity 0.911
EI 0.002
Respiratory 0.768
NR-Aromatase 0.711
Antiviral Yes
Prediction 0.82239