Chemoinformaics analysis of 1,2-Benzenedicarboxylic acid, butyl octyl ester


Molecular Weight 334.456 nRot 12
Heavy Atom Molecular Weight 304.216 nRig 8
Exact Molecular Weight 334.214 nRing 1
Solubility: LogS -6.513 nHRing 0
Solubility: LogP 6.224 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 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 56.6118
nHD 0 BPOL 35.3042
QED 0.391
Synth 1.865
Natural Product Likeliness -0.115
NR-PPAR-gamma 0.027
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.954
Pgp-sub 0.001
HIA 0.001
CACO-2 -4.673
MDCK 0.0000245
BBB 0.027
PPB 0.97884
VDSS 1.367
FU 0.016078
CYP1A2-inh 0.735
CYP1A2-sub 0.205
CYP2c19-inh 0.782
CYP2c19-sub 0.058
CYP2c9-inh 0.407
CYP2c9-sub 0.711
CYP2d6-inh 0.564
CYP2d6-sub 0.073
CYP3a4-inh 0.527
CYP3a4-sub 0.079
CL 10.377
T12 0.123
hERG 0.233
Ames 0.005
ROA 0.002
SkinSen 0.912
Carcinogencity 0.242
EI 0.987
Respiratory 0.041
NR-Aromatase 0.14
Antiviral Yes
Prediction 0.733721