Chemoinformaics analysis of 2-HYDROXY-5-(7-HYDROXY-4-OXOCHROMEN-3-YL)BENZALDEHYDE


Molecular Weight 282.251 nRot 2
Heavy Atom Molecular Weight 272.171 nRig 13
Exact Molecular Weight 282.053 nRing 3
Solubility: LogS -4.26 nHRing 1
Solubility: LogP 4.111 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 5 No. of Arom Bond 17
nHA 5 APOL 37.3979
nHD 2 BPOL 13.5041
QED 0.664
Synth 5.532
Natural Product Likeliness 3.177
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.02
Pgp-sub 0
HIA 0.009
CACO-2 -4.637
MDCK 0.000016
BBB 0.758
PPB 0.938288
VDSS 1.331
FU 0.0797273
CYP1A2-inh 0.123
CYP1A2-sub 0.539
CYP2c19-inh 0.201
CYP2c19-sub 0.933
CYP2c9-inh 0.273
CYP2c9-sub 0.712
CYP2d6-inh 0.028
CYP2d6-sub 0.825
CYP3a4-inh 0.265
CYP3a4-sub 0.259
CL 16.29
T12 0.148
hERG 0.014
Ames 0.011
ROA 0.041
SkinSen 0.254
Carcinogencity 0.053
EI 0.744
Respiratory 0.824
NR-Aromatase 0.114
Antiviral Yes
Prediction 0.779609