Chemoinformaics analysis of BUTYLISOBUTYLPHTHALATE


Molecular Weight 278.348 nRot 7
Heavy Atom Molecular Weight 256.172 nRig 8
Exact Molecular Weight 278.152 nRing 1
Solubility: LogS -4.384 nHRing 0
Solubility: LogP 4.187 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 0.566
Synth 1.831
Natural Product Likeliness -0.31
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.418
Pgp-sub 0
HIA 0.002
CACO-2 -4.428
MDCK 0.0000291
BBB 0.042
PPB 0.932223
VDSS 1.258
FU 0.0321591
CYP1A2-inh 0.799
CYP1A2-sub 0.385
CYP2c19-inh 0.911
CYP2c19-sub 0.08
CYP2c9-inh 0.828
CYP2c9-sub 0.46
CYP2d6-inh 0.1
CYP2d6-sub 0.067
CYP3a4-inh 0.194
CYP3a4-sub 0.137
CL 12.178
T12 0.429
hERG 0.123
Ames 0.007
ROA 0.004
SkinSen 0.676
Carcinogencity 0.089
EI 0.985
Respiratory 0.032
NR-Aromatase 0.031
Antiviral Yes
Prediction 0.702881