Chemoinformaics analysis of PHTHALIC ACID, BUTYL TETRADECYL ESTER


Molecular Weight 418.618 nRot 18
Heavy Atom Molecular Weight 376.282 nRig 8
Exact Molecular Weight 418.308 nRing 1
Solubility: LogS -7.2 nHRing 0
Solubility: LogP 8.709 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 0.183
Synth 1.998
Natural Product Likeliness -0.092
NR-PPAR-gamma 0.02
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.621
Pgp-sub 0.001
HIA 0.001
CACO-2 -4.943
MDCK 0.0000145
BBB 0.016
PPB 0.987167
VDSS 2.339
FU 0.0118032
CYP1A2-inh 0.133
CYP1A2-sub 0.171
CYP2c19-inh 0.456
CYP2c19-sub 0.048
CYP2c9-inh 0.106
CYP2c9-sub 0.87
CYP2d6-inh 0.39
CYP2d6-sub 0.04
CYP3a4-inh 0.353
CYP3a4-sub 0.043
CL 7.311
T12 0.043
hERG 0.254
Ames 0.004
ROA 0.002
SkinSen 0.955
Carcinogencity 0.185
EI 0.986
Respiratory 0.061
NR-Aromatase 0.166
Antiviral Yes
Prediction 0.578254