Chemoinformaics analysis of di-(2-hydroxy-1,4-naphthoquinone-3)-methane


Molecular Weight 174.155 nRot 0
Heavy Atom Molecular Weight 168.107 nRig 14
Exact Molecular Weight 174.032 nRing 2
Solubility: LogS -3.604 nHRing 0
Solubility: LogP 0.959 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 23.1068
nHD 1 BPOL 7.75524
QED 0.436
Synth 2.133
Natural Product Likeliness 0.497
NR-PPAR-gamma 0.494
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.073
Pgp-sub 0
HIA 0.008
CACO-2 -4.527
MDCK 0.0000296
BBB 0.724
PPB 0.722612
VDSS 0.405
FU 0.200046
CYP1A2-inh 0.933
CYP1A2-sub 0.107
CYP2c19-inh 0.355
CYP2c19-sub 0.072
CYP2c9-inh 0.237
CYP2c9-sub 0.383
CYP2d6-inh 0.009
CYP2d6-sub 0.208
CYP3a4-inh 0.042
CYP3a4-sub 0.162
CL 6.788
T12 0.339
hERG 0.033
Ames 0.804
ROA 0.335
SkinSen 0.843
Carcinogencity 0.621
EI 0.987
Respiratory 0.497
NR-Aromatase 0.039
Antiviral No
Prediction 0.810191