Chemoinformaics analysis of ASIATICENTOIC-ACID


Molecular Weight 133.103 nRot 3
Heavy Atom Molecular Weight 126.047 nRig 2
Exact Molecular Weight 133.038 nRing 0
Solubility: LogS -1.137 nHRing 0
Solubility: LogP -3.721 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 7 No. of Saturated Hetero Cycles 0
No. of Carbon atom 4 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 15.6556
nHD 3 BPOL 8.18845
QED 0.452
Synth 2.412
Natural Product Likeliness 1.08
NR-PPAR-gamma 0.051
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.056
HIA 0.012
CACO-2 -6.173
MDCK 0.00759793
BBB 0.358
PPB 0.0995225
VDSS 0.289
FU 0.842221
CYP1A2-inh 0.004
CYP1A2-sub 0.023
CYP2c19-inh 0.039
CYP2c19-sub 0.042
CYP2c9-inh 0.013
CYP2c9-sub 0.511
CYP2d6-inh 0.037
CYP2d6-sub 0.134
CYP3a4-inh 0.016
CYP3a4-sub 0.006
CL 9.451
T12 0.667
hERG 0.009
Ames 0.029
ROA 0.031
SkinSen 0.158
Carcinogencity 0.044
EI 0.205
Respiratory 0.086
NR-Aromatase 0.005
Antiviral No
Prediction 0.947917