Chemoinformaics analysis of Phthalic acid, heptyl octyl ester


Molecular Weight 376.537 nRot 15
Heavy Atom Molecular Weight 340.249 nRig 6
Exact Molecular Weight 376.261 nRing 1
Solubility: LogS -3.352 nHRing 0
Solubility: LogP 3.583 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 63 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 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 65.6226
nHD 0 BPOL 41.3235
QED 0.622
Synth 2.379
Natural Product Likeliness 0.091
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.014
Pgp-sub 0.497
HIA 0.006
CACO-2 -4.399
MDCK 0.0000281
BBB 0.52
PPB 0.956927
VDSS 2.782
FU 0.0548083
CYP1A2-inh 0.972
CYP1A2-sub 0.867
CYP2c19-inh 0.667
CYP2c19-sub 0.39
CYP2c9-inh 0.192
CYP2c9-sub 0.749
CYP2d6-inh 0.03
CYP2d6-sub 0.874
CYP3a4-inh 0.037
CYP3a4-sub 0.229
CL 11.335
T12 0.789
hERG 0.143
Ames 0.009
ROA 0.686
SkinSen 0.917
Carcinogencity 0.696
EI 0.993
Respiratory 0.939
NR-Aromatase 0.008
Antiviral Yes
Prediction 0.817181