Chemoinformaics analysis of 8-[(2S)-2,3-DIHYDROXY-3-METHYLBUTYL]-7-METHOXYCHROMEN-2-ONE


Molecular Weight 278.304 nRot 4
Heavy Atom Molecular Weight 260.16 nRig 12
Exact Molecular Weight 278.115 nRing 2
Solubility: LogS -2.275 nHRing 1
Solubility: LogP 1.426 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 5 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 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 5 No. of Arom Bond 11
nHA 5 APOL 41.0623
nHD 2 BPOL 22.3977
QED 0.828
Synth 3.012
Natural Product Likeliness 1.65
NR-PPAR-gamma 0.026
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.077
HIA 0.029
CACO-2 -4.782
MDCK 0.0000346
BBB 0.351
PPB 0.75671
VDSS 0.919
FU 0.233585
CYP1A2-inh 0.583
CYP1A2-sub 0.845
CYP2c19-inh 0.064
CYP2c19-sub 0.49
CYP2c9-inh 0.045
CYP2c9-sub 0.786
CYP2d6-inh 0.132
CYP2d6-sub 0.684
CYP3a4-inh 0.021
CYP3a4-sub 0.258
CL 9.996
T12 0.736
hERG 0.012
Ames 0.15
ROA 0.283
SkinSen 0.133
Carcinogencity 0.826
EI 0.034
Respiratory 0.043
NR-Aromatase 0.552
Antiviral Yes
Prediction 0.70268