Chemoinformaics analysis of 1,6-Dimethyl-4-isopropyl-5,8-naphthoquinone


Molecular Weight 228.291 nRot 1
Heavy Atom Molecular Weight 212.163 nRig 13
Exact Molecular Weight 228.115 nRing 2
Solubility: LogS -4.942 nHRing 0
Solubility: LogP 3.449 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 37.3227
nHD 0 BPOL 17.7873
QED 0.737
Synth 2.482
Natural Product Likeliness 1.049
NR-PPAR-gamma 0.021
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.05
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.676
MDCK 0.0000184
BBB 0.068
PPB 0.985838
VDSS 1.256
FU 0.0159855
CYP1A2-inh 0.964
CYP1A2-sub 0.94
CYP2c19-inh 0.909
CYP2c19-sub 0.513
CYP2c9-inh 0.864
CYP2c9-sub 0.671
CYP2d6-inh 0.948
CYP2d6-sub 0.449
CYP3a4-inh 0.781
CYP3a4-sub 0.215
CL 1.606
T12 0.073
hERG 0.023
Ames 0.815
ROA 0.761
SkinSen 0.82
Carcinogencity 0.828
EI 0.987
Respiratory 0.908
NR-Aromatase 0.626
Antiviral No
Prediction 0.640366