Chemoinformaics analysis of 2-Hydroxy-5-isopropyl-7-methoxy-3-methyl-8,1-naphthalene carbolactone


Molecular Weight 272.3 nRot 2
Heavy Atom Molecular Weight 256.172 nRig 17
Exact Molecular Weight 272.105 nRing 3
Solubility: LogS -4.603 nHRing 1
Solubility: LogP 4.644 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 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 40.5967
nHD 1 BPOL 20.3913
QED 0.843
Synth 4.167
Natural Product Likeliness 2.864
NR-PPAR-gamma 0.68
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.242
Pgp-sub 0.001
HIA 0.009
CACO-2 -4.934
MDCK 0.000024
BBB 0.063
PPB 0.983239
VDSS 1.388
FU 0.0247764
CYP1A2-inh 0.066
CYP1A2-sub 0.488
CYP2c19-inh 0.084
CYP2c19-sub 0.562
CYP2c9-inh 0.349
CYP2c9-sub 0.344
CYP2d6-inh 0.099
CYP2d6-sub 0.665
CYP3a4-inh 0.089
CYP3a4-sub 0.209
CL 10.549
T12 0.432
hERG 0.04
Ames 0.007
ROA 0.881
SkinSen 0.137
Carcinogencity 0.814
EI 0.089
Respiratory 0.973
NR-Aromatase 0.045
Antiviral Yes
Prediction 0.681532