Chemoinformaics analysis of PENTANE-1,3,4-TRICARBOXYLIC-ACID


Molecular Weight 204.266 nRot 6
Heavy Atom Molecular Weight 184.106 nRig 1
Exact Molecular Weight 204.136 nRing 0
Solubility: LogS -0.623 nHRing 0
Solubility: LogP 1.354 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 2 APOL 33.2439
nHD 2 BPOL 21.8001
QED 0.582
Synth 1.486
Natural Product Likeliness 0.563
NR-PPAR-gamma 0.444
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.005
Pgp-sub 0.004
HIA 0.01
CACO-2 -4.754
MDCK 0.0000888
BBB 0.88
PPB 0.574294
VDSS 0.244
FU 0.50916
CYP1A2-inh 0.036
CYP1A2-sub 0.315
CYP2c19-inh 0.026
CYP2c19-sub 0.238
CYP2c9-inh 0.008
CYP2c9-sub 0.936
CYP2d6-inh 0.013
CYP2d6-sub 0.224
CYP3a4-inh 0.008
CYP3a4-sub 0.046
CL 6.537
T12 0.803
hERG 0.011
Ames 0.009
ROA 0.117
SkinSen 0.186
Carcinogencity 0.178
EI 0.991
Respiratory 0.073
NR-Aromatase 0.005
Antiviral No
Prediction 0.844756