Canonical Smiles : CCN(CC)CCN1C=NC2=C1C(=O)N(C(=O)N2C)C
Inchi Key : AWKLBIOQCIORSB-UHFFFAOYSA-N
IUPAC : 7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione
Pubchem ID : 28329
Smiles : CCN(CC)CCn1cnc2c1c(=O)n(C)c(=O)n2C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 279.17
Volume : 278.31
Density : 1.003
nHA : 7
nHD : 0
nRot : 5
nRing : 2
Max Ring : 9
nHet: 7
fChar : 0
nRig : 12
Flexibility : 0.417
Stereo Centers : 0
TPSA : 65.06
logS : -0.193
logP: 0.642
logD7.4 : 0.729
ABSORPTION
Caco-2 Permeability : -4.779
MDCK Permeability : 0.0000122353
Pgp-inhibitor : 0.021
Pgp-substrate : 0.964
HIA : 0.024
F20% : 0.004
F30% : 0.001
DISTRIBUTION
PPB : 0.512654
VD : 1.808
BBB Penetration : 0.949
Fu : 0.537251
METABOLISM
CYP 1A2 inhibitor : 0.058
CYP 1A2 substrate : 0.84
CYP 2C19 inhibitor : 0.025
CYP 2C19 substrate : 0.481
CYP 2C9 inhibitor : 0.007
CYP 2C9 substrate : 0.376
CYP 2D6 inhibitor : 0.036
CYP 2D6 substrate : 0.338
CYP 3A4 inhibitor : 0.007
CYP 3A4 substrate : 0.757
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MEDICINAL CHEMISTRY
QED : 0.759
SAscore : 2.411
Fsp : 0.615
MCE-18 : 14
NPscore : -1.598
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.054
H-HT : 0.104
DILI : 0.155
AMES Toxicity : 0.477
Rat Oral Acute Toxicity : 0.187
FDAMDD : 0.01
Skin Sensitization : 0.037
Carcinogencity : 0.093
Eye Corrosion : 0.003
Eye Irritation : 0.028
Respiratory Toxicity : 0.566
Bioconcentration Factor : 0.503
IGC50 : 2.556
LC50FM : 2.472
LC50DM : 3.09
NR-AR : 0.002
NR-AR-LBD: 0.002
NR-AhR : 0.014
NR-Aromatase : 0.002
NR-ER : 0.067
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.004
SR-ARE : 0.016
SR-ATAD5 : 0.006
SR-HSE : 0.003
SR-MMP : 0.004
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.425
t1/2 : 0.784
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