Chemoinformaics analysis of 4-Methyl-Heptanedioic Acid


Molecular Weight 497.761 nRot 26
Heavy Atom Molecular Weight 442.321 nRig 3
Exact Molecular Weight 497.408 nRing 0
Solubility: LogS -3.189 nHRing 0
Solubility: LogP 8.134 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 90 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 55 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 3 APOL 90.2136
nHD 3 BPOL 58.3504
QED 0.105
Synth 2.483
Natural Product Likeliness 0.065
NR-PPAR-gamma 0.951
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.01
CACO-2 -5.329
MDCK 0.0000248
BBB 0.001
PPB 0.975572
VDSS 0.729
FU 0.00449853
CYP1A2-inh 0.04
CYP1A2-sub 0.171
CYP2c19-inh 0.094
CYP2c19-sub 0.079
CYP2c9-inh 0.123
CYP2c9-sub 0.997
CYP2d6-inh 0.043
CYP2d6-sub 0.071
CYP3a4-inh 0.021
CYP3a4-sub 0.004
CL 1.385
T12 0.675
hERG 0.036
Ames 0.003
ROA 0.003
SkinSen 0.799
Carcinogencity 0.115
EI 0.512
Respiratory 0.192
NR-Aromatase 0.014
Antiviral Yes
Prediction 0.742452