Chemoinformaics analysis of Phthalic acid, bis(7-methyloctyl) ester


Molecular Weight 418.618 nRot 16
Heavy Atom Molecular Weight 376.282 nRig 8
Exact Molecular Weight 418.308 nRing 1
Solubility: LogS -7.21 nHRing 0
Solubility: LogP 8.286 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 72 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 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 74.6333
nHD 0 BPOL 47.3427
QED 0.21
Synth 2.143
Natural Product Likeliness 0.025
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.974
Pgp-sub 0
HIA 0.001
CACO-2 -4.74
MDCK 0.0000151
BBB 0.011
PPB 0.978421
VDSS 1.798
FU 0.0148103
CYP1A2-inh 0.093
CYP1A2-sub 0.171
CYP2c19-inh 0.583
CYP2c19-sub 0.056
CYP2c9-inh 0.204
CYP2c9-sub 0.916
CYP2d6-inh 0.083
CYP2d6-sub 0.017
CYP3a4-inh 0.245
CYP3a4-sub 0.073
CL 8.329
T12 0.031
hERG 0.19
Ames 0.002
ROA 0.002
SkinSen 0.945
Carcinogencity 0.302
EI 0.979
Respiratory 0.059
NR-Aromatase 0.086
Antiviral Yes
Prediction 0.577654