Chemoinformaics analysis of 1-(1,8-DIHYDROXY-3-METHYLNAPHTHALEN-2-YL)ETHANONE


Molecular Weight 216.236 nRot 1
Heavy Atom Molecular Weight 204.14 nRig 41
Exact Molecular Weight 216.079 nRing 2
Solubility: LogS -3.022 nHRing 0
Solubility: LogP 5.338 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 3 No. of Arom Bond 11
nHA 3 APOL 32.1175
nHD 2 BPOL 12.9065
QED 0.275
Synth 5.664
Natural Product Likeliness 1.469
NR-PPAR-gamma 0.144
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.997
Pgp-sub 0.019
HIA 0.005
CACO-2 -5.403
MDCK 0.0000182
BBB 0.2
PPB 0.891863
VDSS 1.233
FU 0.102884
CYP1A2-inh 0.063
CYP1A2-sub 0.969
CYP2c19-inh 0.052
CYP2c19-sub 0.958
CYP2c9-inh 0.024
CYP2c9-sub 0.478
CYP2d6-inh 0.021
CYP2d6-sub 0.962
CYP3a4-inh 0.054
CYP3a4-sub 0.952
CL 9.101
T12 0.365
hERG 0.954
Ames 0.085
ROA 0.145
SkinSen 0.87
Carcinogencity 0.026
EI 0.004
Respiratory 0.301
NR-Aromatase 0.632
Antiviral No
Prediction 0.677812