Chemoinformaics analysis of 1-O-(2-METHYLPROPYL) 2-O-PENTAN-2-YL BENZENE-1,2-DICARBOXYLATE


Molecular Weight 292.375 nRot 7
Heavy Atom Molecular Weight 268.183 nRig 1
Exact Molecular Weight 292.167 nRing 1
Solubility: LogS -6.821 nHRing 0
Solubility: LogP 6.347 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 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 47.601
nHD 0 BPOL 29.285
QED 0.384
Synth 2.98
Natural Product Likeliness 0.227
NR-PPAR-gamma 0.264
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.769
Pgp-sub 0.864
HIA 0.002
CACO-2 -4.666
MDCK 0.0000204
BBB 0.527
PPB 0.981272
VDSS 1.708
FU 0.0145595
CYP1A2-inh 0.123
CYP1A2-sub 0.835
CYP2c19-inh 0.105
CYP2c19-sub 0.825
CYP2c9-inh 0.194
CYP2c9-sub 0.844
CYP2d6-inh 0.003
CYP2d6-sub 0.057
CYP3a4-inh 0.042
CYP3a4-sub 0.093
CL 6.035
T12 0.053
hERG 0.092
Ames 0.049
ROA 0.023
SkinSen 0.94
Carcinogencity 0.923
EI 0.984
Respiratory 0.935
NR-Aromatase 0.677
Antiviral Yes
Prediction 0.633675