Chemoinformaics analysis of  9-Hydroxy-Alpha-Lapachone


Molecular Weight 258.273 nRot 0
Heavy Atom Molecular Weight 244.161 nRig 16
Exact Molecular Weight 258.089 nRing 3
Solubility: LogS -3.225 nHRing 1
Solubility: LogP 4.155 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 0.635
Synth 2.95
Natural Product Likeliness 2.625
NR-PPAR-gamma 0.969
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.019
Pgp-sub 0
HIA 0.022
CACO-2 -4.884
MDCK 0.0000235
BBB 0.032
PPB 0.998608
VDSS 0.474
FU 0.0238304
CYP1A2-inh 0.946
CYP1A2-sub 0.624
CYP2c19-inh 0.177
CYP2c19-sub 0.113
CYP2c9-inh 0.647
CYP2c9-sub 0.819
CYP2d6-inh 0.789
CYP2d6-sub 0.336
CYP3a4-inh 0.376
CYP3a4-sub 0.163
CL 3.735
T12 0.614
hERG 0.011
Ames 0.224
ROA 0.665
SkinSen 0.922
Carcinogencity 0.812
EI 0.869
Respiratory 0.551
NR-Aromatase 0.366
Antiviral No
Prediction 0.584817