Chemoinformaics analysis of BIS(7-METHYLOCTYL) BENZENE-1,2-DICARBOXYLATE


Molecular Weight 418.618 nRot 16
Heavy Atom Molecular Weight 376.282 nRig 1
Exact Molecular Weight 418.308 nRing 1
Solubility: LogS -3.213 nHRing 0
Solubility: LogP 3.222 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 0.428
Synth 2.9
Natural Product Likeliness 0.869
NR-PPAR-gamma 0.981
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.275
Pgp-sub 0.344
HIA 0.24
CACO-2 -5.268
MDCK 0.0000596
BBB 0.588
PPB 0.894789
VDSS 0.429
FU 0.0698804
CYP1A2-inh 0.045
CYP1A2-sub 0.508
CYP2c19-inh 0.015
CYP2c19-sub 0.442
CYP2c9-inh 0.025
CYP2c9-sub 0.964
CYP2d6-inh 0.005
CYP2d6-sub 0.083
CYP3a4-inh 0.006
CYP3a4-sub 0.02
CL 10.687
T12 0.812
hERG 0.025
Ames 0.006
ROA 0.002
SkinSen 0.63
Carcinogencity 0.06
EI 0.877
Respiratory 0.066
NR-Aromatase 0.034
Antiviral Yes
Prediction 0.577654