Chemoinformaics analysis of SEDANONIC-ACID-ANHYDRIDE


Molecular Weight 192.258 nRot 2
Heavy Atom Molecular Weight 176.13 nRig 12
Exact Molecular Weight 192.115 nRing 2
Solubility: LogS -4.144 nHRing 1
Solubility: LogP 3.634 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 30 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 12 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 32.3127
nHD 0 BPOL 18.6553
QED 0.629
Synth 3.933
Natural Product Likeliness 1.999
NR-PPAR-gamma 0.402
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.963
Pgp-sub 0.002
HIA 0.006
CACO-2 -4.635
MDCK 0.0000228
BBB 0.954
PPB 0.898594
VDSS 0.463
FU 0.0837732
CYP1A2-inh 0.814
CYP1A2-sub 0.415
CYP2c19-inh 0.357
CYP2c19-sub 0.838
CYP2c9-inh 0.211
CYP2c9-sub 0.801
CYP2d6-inh 0.011
CYP2d6-sub 0.37
CYP3a4-inh 0.128
CYP3a4-sub 0.384
CL 8.564
T12 0.363
hERG 0.01
Ames 0.016
ROA 0.085
SkinSen 0.95
Carcinogencity 0.665
EI 0.985
Respiratory 0.937
NR-Aromatase 0.385
Antiviral No
Prediction 0.607737