Chemoinformaics analysis of 2,6-Diisopropylnaphthalene


Molecular Weight 212.336 nRot 2
Heavy Atom Molecular Weight 192.176 nRig 11
Exact Molecular Weight 212.156 nRing 2
Solubility: LogS -6.5 nHRing 0
Solubility: LogP 5.682 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 2
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 0 No. of Arom Bond 11
nHA 0 APOL 40.0559
nHD 0 BPOL 20.0641
QED 0.65
Synth 1.73
Natural Product Likeliness -0.135
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.415
Pgp-sub 0.028
HIA 0.006
CACO-2 -4.608
MDCK 0.0000109
BBB 0.344
PPB 0.980651
VDSS 1.752
FU 0.0237329
CYP1A2-inh 0.861
CYP1A2-sub 0.877
CYP2c19-inh 0.552
CYP2c19-sub 0.497
CYP2c9-inh 0.411
CYP2c9-sub 0.726
CYP2d6-inh 0.841
CYP2d6-sub 0.562
CYP3a4-inh 0.328
CYP3a4-sub 0.54
CL 4.386
T12 0.08
hERG 0.033
Ames 0.066
ROA 0.242
SkinSen 0.231
Carcinogencity 0.306
EI 0.987
Respiratory 0.017
NR-Aromatase 0.01
Antiviral No
Prediction 0.640138