Chemoinformaics analysis of 5-Azuleneacetic Acid


Molecular Weight 252.398 nRot 2
Heavy Atom Molecular Weight 224.174 nRig 12
Exact Molecular Weight 252.209 nRing 2
Solubility: LogS -5.631 nHRing 0
Solubility: LogP 4.556 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 46 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 46.9942
nHD 0 BPOL 30.6938
QED 0.697
Synth 4.076
Natural Product Likeliness 1.239
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.272
Pgp-sub 0
HIA 0.005
CACO-2 -4.654
MDCK 0.0000556
BBB 0.837
PPB 0.873168
VDSS 1.229
FU 0.0583471
CYP1A2-inh 0.742
CYP1A2-sub 0.839
CYP2c19-inh 0.222
CYP2c19-sub 0.945
CYP2c9-inh 0.671
CYP2c9-sub 0.23
CYP2d6-inh 0.018
CYP2d6-sub 0.606
CYP3a4-inh 0.778
CYP3a4-sub 0.641
CL 12.38
T12 0.105
hERG 0.038
Ames 0.059
ROA 0.031
SkinSen 0.661
Carcinogencity 0.059
EI 0.1
Respiratory 0.782
NR-Aromatase 0.002
Antiviral Yes
Prediction 0.774657