Chemoinformaics analysis of 1-OXO-3,4-DIHYDROISOCHROMENE-5-CARBALDEHYDE


Molecular Weight 176.171 nRot 1
Heavy Atom Molecular Weight 168.107 nRig 18
Exact Molecular Weight 176.047 nRing 2
Solubility: LogS -2.492 nHRing 1
Solubility: LogP -0.686 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 24.4403
nHD 0 BPOL 11.4977
QED 0.42
Synth 4.011
Natural Product Likeliness 1.461
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.868
HIA 0.705
CACO-2 -5.784
MDCK 0.000116402
BBB 0.51
PPB 0.269631
VDSS 0.353
FU 0.616755
CYP1A2-inh 0.014
CYP1A2-sub 0.093
CYP2c19-inh 0.026
CYP2c19-sub 0.625
CYP2c9-inh 0.003
CYP2c9-sub 0.475
CYP2d6-inh 0.003
CYP2d6-sub 0.321
CYP3a4-inh 0.005
CYP3a4-sub 0.037
CL 1.598
T12 0.588
hERG 0.01
Ames 0.689
ROA 0.183
SkinSen 0.172
Carcinogencity 0.724
EI 0.008
Respiratory 0.029
NR-Aromatase 0.015
Antiviral No
Prediction 0.870349