Chemoinformaics analysis of 1,3-Naphthalenediol


Molecular Weight 160.172 nRot 0
Heavy Atom Molecular Weight 152.108 nRig 11
Exact Molecular Weight 160.052 nRing 2
Solubility: LogS -2.357 nHRing 0
Solubility: LogP 2.406 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 2 No. of Arom Bond 11
nHA 2 APOL 23.6383
nHD 2 BPOL 8.02566
QED 0.62
Synth 1.79
Natural Product Likeliness 0.912
NR-PPAR-gamma 0.015
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.009
Pgp-sub 0.005
HIA 0.051
CACO-2 -4.582
MDCK 0.0000166
BBB 0.08
PPB 0.919132
VDSS 0.766
FU 0.0616049
CYP1A2-inh 0.985
CYP1A2-sub 0.428
CYP2c19-inh 0.354
CYP2c19-sub 0.079
CYP2c9-inh 0.278
CYP2c9-sub 0.904
CYP2d6-inh 0.783
CYP2d6-sub 0.855
CYP3a4-inh 0.397
CYP3a4-sub 0.153
CL 15.364
T12 0.886
hERG 0.027
Ames 0.714
ROA 0.646
SkinSen 0.948
Carcinogencity 0.611
EI 0.991
Respiratory 0.827
NR-Aromatase 0.129
Antiviral No
Prediction 0.745935