Chemoinformaics analysis of 2,7- Napthalenediol


Molecular Weight 160.172 nRot 0
Heavy Atom Molecular Weight 152.108 nRig 11
Exact Molecular Weight 160.052 nRing 2
Solubility: LogS -2.622 nHRing 0
Solubility: LogP 2.392 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 1.824
Natural Product Likeliness 0.643
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.021
Pgp-sub 0.028
HIA 0.03
CACO-2 -4.617
MDCK 0.0000155
BBB 0.059
PPB 0.887224
VDSS 0.919
FU 0.0947639
CYP1A2-inh 0.981
CYP1A2-sub 0.186
CYP2c19-inh 0.449
CYP2c19-sub 0.065
CYP2c9-inh 0.244
CYP2c9-sub 0.934
CYP2d6-inh 0.775
CYP2d6-sub 0.886
CYP3a4-inh 0.836
CYP3a4-sub 0.195
CL 16.596
T12 0.866
hERG 0.034
Ames 0.467
ROA 0.57
SkinSen 0.949
Carcinogencity 0.716
EI 0.992
Respiratory 0.564
NR-Aromatase 0.086
Antiviral No
Prediction 0.745935