Chemoinformaics analysis of cis-Aconitic anhydride


Molecular Weight 156.093 nRot 2
Heavy Atom Molecular Weight 152.061 nRig 9
Exact Molecular Weight 156.006 nRing 1
Solubility: LogS 0.104 nHRing 1
Solubility: LogP -0.348 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 15 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 4 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 4 APOL 16.6972
nHD 1 BPOL 8.35283
QED 0.313
Synth 3.323
Natural Product Likeliness 1.137
NR-PPAR-gamma 0.046
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.588
CACO-2 -5.478
MDCK 0.0000315
BBB 0.192
PPB 0.343049
VDSS 0.25
FU 0.555195
CYP1A2-inh 0.02
CYP1A2-sub 0.049
CYP2c19-inh 0.037
CYP2c19-sub 0.048
CYP2c9-inh 0.211
CYP2c9-sub 0.395
CYP2d6-inh 0.062
CYP2d6-sub 0.119
CYP3a4-inh 0.019
CYP3a4-sub 0.093
CL 3.978
T12 0.946
hERG 0.001
Ames 0.126
ROA 0.077
SkinSen 0.969
Carcinogencity 0.025
EI 0.978
Respiratory 0.849
NR-Aromatase 0.012
Antiviral No
Prediction 0.859715