Chemoinformaics analysis of ACACIC-ACID


Molecular Weight 488.709 nRot 1
Heavy Atom Molecular Weight 440.325 nRig 27
Exact Molecular Weight 488.35 nRing 5
Solubility: LogS -3.91 nHRing 0
Solubility: LogP 4.038 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 83 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 4 APOL 86.1161
nHD 4 BPOL 49.0219
QED 0.382
Synth 5.013
Natural Product Likeliness 3.221
NR-PPAR-gamma 0.967
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.003
HIA 0.11
CACO-2 -5.314
MDCK 0.0000268
BBB 0.985
PPB 0.882712
VDSS 0.821
FU 0.0860201
CYP1A2-inh 0.002
CYP1A2-sub 0.152
CYP2c19-inh 0.005
CYP2c19-sub 0.911
CYP2c9-inh 0.092
CYP2c9-sub 0.799
CYP2d6-inh 0.003
CYP2d6-sub 0.271
CYP3a4-inh 0.058
CYP3a4-sub 0.183
CL 6.411
T12 0.033
hERG 0.002
Ames 0.018
ROA 0.185
SkinSen 0.012
Carcinogencity 0.038
EI 0.047
Respiratory 0.973
NR-Aromatase 0.864
Antiviral Yes
Prediction 0.58629