Chemoinformaics analysis of  8-Hydroxydehydro-Iso-Alpha-Lapachone


Molecular Weight 770.734 nRot 14
Heavy Atom Molecular Weight 724.366 nRig 31
Exact Molecular Weight 770.263 nRing 5
Solubility: LogS -1.599 nHRing 3
Solubility: LogP -0.555 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 100 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 54 No. of Aromatic Carbocycles 2
nHetero 19 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 3
No. of Carbon atom 35 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 19 No. of Arom Bond 12
nHA 19 APOL 104.36
nHD 10 BPOL 60.9035
QED 0.055
Synth 5.332
Natural Product Likeliness 1.862
NR-PPAR-gamma 0.96
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.988
HIA 0.997
CACO-2 -6.479
MDCK 0.0000779
BBB 0.215
PPB 0.922204
VDSS 0.258
FU 0.14959
CYP1A2-inh 0.001
CYP1A2-sub 0.041
CYP2c19-inh 0.012
CYP2c19-sub 0.062
CYP2c9-inh 0.001
CYP2c9-sub 0.184
CYP2d6-inh 0.001
CYP2d6-sub 0.182
CYP3a4-inh 0.023
CYP3a4-sub 0.027
CL 0.67
T12 0.612
hERG 0.033
Ames 0.17
ROA 0.043
SkinSen 0.122
Carcinogencity 0.087
EI 0.004
Respiratory 0.01
NR-Aromatase 0.896
Antiviral Yes
Prediction 0.717593