Chemoinformaics analysis of 8-(3-Ethoxy-2-hydroxy-3-methylbutyloxy)psoralen


Molecular Weight 332.352 nRot 6
Heavy Atom Molecular Weight 312.192 nRig 16
Exact Molecular Weight 332.126 nRing 3
Solubility: LogS -3.844 nHRing 2
Solubility: LogP 2.527 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 13
No. of Oxygen atom 6 No. of Arom Bond 15
nHA 6 APOL 48.2079
nHD 1 BPOL 27.8761
QED 0.699
Synth 3.528
Natural Product Likeliness 1.542
NR-PPAR-gamma 0.463
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.034
Pgp-sub 0.031
HIA 0.011
CACO-2 -4.769
MDCK 0.0000241
BBB 0.022
PPB 0.857258
VDSS 1.247
FU 0.0905728
CYP1A2-inh 0.947
CYP1A2-sub 0.703
CYP2c19-inh 0.428
CYP2c19-sub 0.133
CYP2c9-inh 0.547
CYP2c9-sub 0.229
CYP2d6-inh 0.618
CYP2d6-sub 0.513
CYP3a4-inh 0.533
CYP3a4-sub 0.25
CL 11.746
T12 0.491
hERG 0.036
Ames 0.204
ROA 0.167
SkinSen 0.06
Carcinogencity 0.867
EI 0.011
Respiratory 0.03
NR-Aromatase 0.896
Antiviral Yes
Prediction 0.812883