Chemoinformaics analysis of  4-Hydroxy-Alpha-Lapachone


Molecular Weight 258.273 nRot 0
Heavy Atom Molecular Weight 244.161 nRig 17
Exact Molecular Weight 258.089 nRing 3
Solubility: LogS -3.909 nHRing 1
Solubility: LogP 3.649 No. of Aliphatic Rings 2
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 1
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 4 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 4 No. of Arom Bond 6
nHA 4 APOL 37.5931
nHD 1 BPOL 17.5169
QED 0.713
Synth 2.576
Natural Product Likeliness 1.145
NR-PPAR-gamma 0.964
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.025
Pgp-sub 0
HIA 0.012
CACO-2 -4.84
MDCK 0.0000313
BBB 0.055
PPB 0.977432
VDSS 0.548
FU 0.0228004
CYP1A2-inh 0.929
CYP1A2-sub 0.541
CYP2c19-inh 0.441
CYP2c19-sub 0.296
CYP2c9-inh 0.631
CYP2c9-sub 0.793
CYP2d6-inh 0.456
CYP2d6-sub 0.334
CYP3a4-inh 0.182
CYP3a4-sub 0.17
CL 4.663
T12 0.336
hERG 0.006
Ames 0.186
ROA 0.472
SkinSen 0.825
Carcinogencity 0.709
EI 0.489
Respiratory 0.369
NR-Aromatase 0.379
Antiviral No
Prediction 0.59434