Chemoinformaics analysis of (3E)-7-HYDROXY-8-METHOXY-3-[(4-METHOXYPHENYL)METHYLIDENE]CHROMEN-4-ONE


Molecular Weight 312.321 nRot 3
Heavy Atom Molecular Weight 296.193 nRig 19
Exact Molecular Weight 312.1 nRing 3
Solubility: LogS -3.93 nHRing 1
Solubility: LogP 2.895 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 44.7387
nHD 1 BPOL 22.1273
QED 0.882
Synth 2.401
Natural Product Likeliness 0.66
NR-PPAR-gamma 0.068
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.99
Pgp-sub 0
HIA 0.005
CACO-2 -4.7
MDCK 0.0000154
BBB 0.199
PPB 0.994661
VDSS 0.496
FU 0.0198587
CYP1A2-inh 0.951
CYP1A2-sub 0.876
CYP2c19-inh 0.83
CYP2c19-sub 0.15
CYP2c9-inh 0.754
CYP2c9-sub 0.884
CYP2d6-inh 0.182
CYP2d6-sub 0.884
CYP3a4-inh 0.676
CYP3a4-sub 0.526
CL 9.034
T12 0.425
hERG 0.062
Ames 0.962
ROA 0.662
SkinSen 0.923
Carcinogencity 0.877
EI 0.332
Respiratory 0.91
NR-Aromatase 0.805
Antiviral Yes
Prediction 0.791665