Chemoinformaics analysis of 2,3-dihydro-5-hydroxy-2-methyl-1,4-naphthalenedione


Molecular Weight 190.198 nRot 0
Heavy Atom Molecular Weight 180.118 nRig 11
Exact Molecular Weight 190.063 nRing 2
Solubility: LogS -2.718 nHRing 0
Solubility: LogP 2.668 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 27.4439
nHD 1 BPOL 11.7681
QED 0.558
Synth 2.254
Natural Product Likeliness 1.182
NR-PPAR-gamma 0.975
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.004
HIA 0.074
CACO-2 -4.88
MDCK 0.0000118
BBB 0.062
PPB 0.970038
VDSS 0.424
FU 0.028315
CYP1A2-inh 0.981
CYP1A2-sub 0.877
CYP2c19-inh 0.144
CYP2c19-sub 0.073
CYP2c9-inh 0.442
CYP2c9-sub 0.782
CYP2d6-inh 0.659
CYP2d6-sub 0.623
CYP3a4-inh 0.201
CYP3a4-sub 0.164
CL 15.012
T12 0.862
hERG 0.009
Ames 0.781
ROA 0.696
SkinSen 0.951
Carcinogencity 0.732
EI 0.972
Respiratory 0.798
NR-Aromatase 0.201
Antiviral No
Prediction 0.705145