Chemoinformaics analysis of Phthalic acid, decyl isobutyl ester


Molecular Weight 362.51 nRot 13
Heavy Atom Molecular Weight 328.238 nRig 8
Exact Molecular Weight 362.246 nRing 1
Solubility: LogS -5.675 nHRing 0
Solubility: LogP 6.967 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 60 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 62.619
nHD 0 BPOL 39.317
QED 0.329
Synth 1.98
Natural Product Likeliness -0.141
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.974
Pgp-sub 0.001
HIA 0.001
CACO-2 -4.706
MDCK 0.0000189
BBB 0.019
PPB 0.981443
VDSS 1.61
FU 0.0155888
CYP1A2-inh 0.166
CYP1A2-sub 0.196
CYP2c19-inh 0.705
CYP2c19-sub 0.057
CYP2c9-inh 0.289
CYP2c9-sub 0.828
CYP2d6-inh 0.155
CYP2d6-sub 0.03
CYP3a4-inh 0.293
CYP3a4-sub 0.081
CL 8.166
T12 0.125
hERG 0.17
Ames 0.004
ROA 0.003
SkinSen 0.932
Carcinogencity 0.309
EI 0.984
Respiratory 0.053
NR-Aromatase 0.094
Antiviral Yes
Prediction 0.837253