Chemoinformaics analysis of 8-hydroxy-6-methoxy-pentylisocoumarin


Molecular Weight 262.305 nRot 5
Heavy Atom Molecular Weight 244.161 nRig 12
Exact Molecular Weight 262.121 nRing 2
Solubility: LogS -4.951 nHRing 1
Solubility: LogP 4.182 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 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 10
No. of Oxygen atom 4 No. of Arom Bond 11
nHA 4 APOL 40.2603
nHD 1 BPOL 22.3977
QED 0.84
Synth 2.382
Natural Product Likeliness 1.196
NR-PPAR-gamma 0.925
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.014
Pgp-sub 0.226
HIA 0.005
CACO-2 -4.75
MDCK 0.0000234
BBB 0.08
PPB 0.985807
VDSS 0.396
FU 0.0240511
CYP1A2-inh 0.986
CYP1A2-sub 0.931
CYP2c19-inh 0.949
CYP2c19-sub 0.342
CYP2c9-inh 0.865
CYP2c9-sub 0.951
CYP2d6-inh 0.748
CYP2d6-sub 0.904
CYP3a4-inh 0.465
CYP3a4-sub 0.134
CL 4.299
T12 0.344
hERG 0.038
Ames 0.164
ROA 0.091
SkinSen 0.931
Carcinogencity 0.068
EI 0.972
Respiratory 0.471
NR-Aromatase 0.388
Antiviral Yes
Prediction 0.668375