Chemoinformaics analysis of PHTHALIC ACID DIBUTYL ESTER


Molecular Weight 278.348 nRot 8
Heavy Atom Molecular Weight 256.172 nRig 8
Exact Molecular Weight 278.152 nRing 1
Solubility: LogS -4.883 nHRing 0
Solubility: LogP 4.337 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 0.538
Synth 1.757
Natural Product Likeliness -0.237
NR-PPAR-gamma 0.016
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.341
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.489
MDCK 0.0000327
BBB 0.043
PPB 0.941151
VDSS 1.084
FU 0.0319878
CYP1A2-inh 0.959
CYP1A2-sub 0.415
CYP2c19-inh 0.908
CYP2c19-sub 0.067
CYP2c9-inh 0.751
CYP2c9-sub 0.468
CYP2d6-inh 0.604
CYP2d6-sub 0.111
CYP3a4-inh 0.476
CYP3a4-sub 0.116
CL 12.528
T12 0.297
hERG 0.221
Ames 0.007
ROA 0.002
SkinSen 0.711
Carcinogencity 0.087
EI 0.987
Respiratory 0.028
NR-Aromatase 0.097
Antiviral Yes
Prediction 0.762764