Chemoinformaics analysis of 5,8-DIHYDROXY-2-(4-METHYLPENT-3-ENYL)NAPHTHALENE-1,4-DIONE


Molecular Weight 272.3 nRot 3
Heavy Atom Molecular Weight 256.172 nRig 21
Exact Molecular Weight 272.105 nRing 2
Solubility: LogS -4.464 nHRing 0
Solubility: LogP 3.989 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
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 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 40.5967
nHD 2 BPOL 17.7873
QED 0.725
Synth 4.207
Natural Product Likeliness 2.459
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0
HIA 0.009
CACO-2 -4.781
MDCK 0.0000143
BBB 0.862
PPB 0.930834
VDSS 1.111
FU 0.0503715
CYP1A2-inh 0.123
CYP1A2-sub 0.551
CYP2c19-inh 0.132
CYP2c19-sub 0.879
CYP2c9-inh 0.2
CYP2c9-sub 0.079
CYP2d6-inh 0.735
CYP2d6-sub 0.913
CYP3a4-inh 0.234
CYP3a4-sub 0.326
CL 21.288
T12 0.074
hERG 0.036
Ames 0.008
ROA 0.146
SkinSen 0.038
Carcinogencity 0.182
EI 0.008
Respiratory 0.97
NR-Aromatase 0.091
Antiviral No
Prediction 0.62533