Chemoinformaics analysis of N-ACETYLDJENKOLIC-ACID


Molecular Weight 296.37 nRot 9
Heavy Atom Molecular Weight 280.242 nRig 3
Exact Molecular Weight 296.05 nRing 0
Solubility: LogS -1.814 nHRing 0
Solubility: LogP -2.711 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 6 APOL 37.7087
nHD 4 BPOL 23.5753
QED 0.328
Synth 3.458
Natural Product Likeliness 0.57
NR-PPAR-gamma 0.105
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.755
HIA 0.016
CACO-2 -6.79
MDCK 0.00000243
BBB 0.028
PPB 0.143745
VDSS 0.315
FU 0.796272
CYP1A2-inh 0.002
CYP1A2-sub 0.024
CYP2c19-inh 0.024
CYP2c19-sub 0.039
CYP2c9-inh 0.089
CYP2c9-sub 0.423
CYP2d6-inh 0.012
CYP2d6-sub 0.135
CYP3a4-inh 0.018
CYP3a4-sub 0.005
CL 2.21
T12 0.882
hERG 0.009
Ames 0.009
ROA 0.011
SkinSen 0.253
Carcinogencity 0.397
EI 0.081
Respiratory 0.053
NR-Aromatase 0.004
Antiviral No
Prediction 0.735908