Chemoinformaics analysis of 4,9-Dihydroxy-Alpha-Lapachone


Molecular Weight 274.272 nRot 0
Heavy Atom Molecular Weight 260.16 nRig 17
Exact Molecular Weight 274.084 nRing 3
Solubility: LogS -3.981 nHRing 1
Solubility: LogP 3.661 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 34 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 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 5 No. of Arom Bond 6
nHA 5 APOL 38.3951
nHD 2 BPOL 17.5169
QED 0.643
Synth 2.804
Natural Product Likeliness 1.619
NR-PPAR-gamma 0.967
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.045
Pgp-sub 0
HIA 0.026
CACO-2 -4.9
MDCK 0.0000225
BBB 0.016
PPB 0.981284
VDSS 0.56
FU 0.0398115
CYP1A2-inh 0.917
CYP1A2-sub 0.508
CYP2c19-inh 0.246
CYP2c19-sub 0.089
CYP2c9-inh 0.742
CYP2c9-sub 0.796
CYP2d6-inh 0.634
CYP2d6-sub 0.247
CYP3a4-inh 0.251
CYP3a4-sub 0.148
CL 5.691
T12 0.516
hERG 0.004
Ames 0.563
ROA 0.255
SkinSen 0.888
Carcinogencity 0.551
EI 0.785
Respiratory 0.238
NR-Aromatase 0.097
Antiviral Yes
Prediction 0.71959