Chemoinformaics analysis of 2-DODECEN-1-YLSUCCINIC ANHYDRIDE


Molecular Weight 266.381 nRot 10
Heavy Atom Molecular Weight 240.173 nRig 6
Exact Molecular Weight 266.188 nRing 1
Solubility: LogS -3.861 nHRing 1
Solubility: LogP 5.67 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 16 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 46.4626
nHD 0 BPOL 29.5554
QED 0.466
Synth 2.892
Natural Product Likeliness 0.981
NR-PPAR-gamma 0.311
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.002
HIA 0.011
CACO-2 -4.815
MDCK 0.0000293
BBB 0.192
PPB 0.993532
VDSS 2.724
FU 0.0205723
CYP1A2-inh 0.614
CYP1A2-sub 0.213
CYP2c19-inh 0.26
CYP2c19-sub 0.066
CYP2c9-inh 0.484
CYP2c9-sub 0.961
CYP2d6-inh 0.145
CYP2d6-sub 0.384
CYP3a4-inh 0.091
CYP3a4-sub 0.042
CL 7.998
T12 0.714
hERG 0.005
Ames 0.015
ROA 0.097
SkinSen 0.766
Carcinogencity 0.607
EI 0.862
Respiratory 0.617
NR-Aromatase 0.469
Antiviral Yes
Prediction 0.754301