Chemoinformaics analysis of 1,2 Benzenedicarboxylic acid bis(2-methylpropyl) ester


Molecular Weight 278.348 nRot 6
Heavy Atom Molecular Weight 256.172 nRig 8
Exact Molecular Weight 278.152 nRing 1
Solubility: LogS -4.465 nHRing 0
Solubility: LogP 4.066 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 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 44.5974
nHD 0 BPOL 27.2786
QED 0.749
Synth 1.908
Natural Product Likeliness -0.276
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.579
Pgp-sub 0
HIA 0.005
CACO-2 -4.425
MDCK 0.000034
BBB 0.039
PPB 0.918957
VDSS 1.326
FU 0.0335172
CYP1A2-inh 0.306
CYP1A2-sub 0.196
CYP2c19-inh 0.861
CYP2c19-sub 0.123
CYP2c9-inh 0.86
CYP2c9-sub 0.677
CYP2d6-inh 0.019
CYP2d6-sub 0.043
CYP3a4-inh 0.064
CYP3a4-sub 0.16
CL 11.028
T12 0.583
hERG 0.03
Ames 0.009
ROA 0.007
SkinSen 0.635
Carcinogencity 0.096
EI 0.982
Respiratory 0.038
NR-Aromatase 0.011
Antiviral Yes
Prediction 0.754569