Canonical Smiles : CC(C(C1=CN=C2C(=N1)C(=O)NC(=N2)N)O)O
Inchi Key : LHQIJBMDNUYRAM-DZSWIPIPSA-N
IUPAC : 2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3H-pteridin-4-one
Pubchem ID : 135403659
Smiles : CC(C(C1=CN=C2C(=N1)C(=O)NC(=N2)N)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 237.09
Volume : 215.28
Density : 1.101
nHA : 8
nHD : 5
nRot : 2
nRing : 2
Max Ring : 10
nHet: 8
fChar : 0
nRig : 13
Flexibility : 0.154
Stereo Centers : 2
TPSA : 138.74
logS : -2.896
logP: -2.04
logD7.4 : -0.89
ABSORPTION
Caco-2 Permeability : -6.093
MDCK Permeability : 0.0000349284
Pgp-inhibitor : 0
Pgp-substrate : 0.768
HIA : 0.018
F20% : 0.027
F30% : 0.005
DISTRIBUTION
PPB : 0.428746
VD : 0.71
BBB Penetration : 0.885
Fu : 0.490068
METABOLISM
CYP 1A2 inhibitor : 0.026
CYP 1A2 substrate : 0.936
CYP 2C19 inhibitor : 0.032
CYP 2C19 substrate : 0.038
CYP 2C9 inhibitor : 0.004
CYP 2C9 substrate : 0.005
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.031
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.208
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MEDICINAL CHEMISTRY
QED : 0.434
SAscore : 4.102
Fsp : 0.333
MCE-18 : 26
NPscore : 0.513
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 : 0.046
H-HT : 0.989
DILI : 0.987
AMES Toxicity : 0.063
Rat Oral Acute Toxicity : 0.345
FDAMDD : 0.07
Skin Sensitization : 0.049
Carcinogencity : 0.947
Eye Corrosion : 0.003
Eye Irritation : 0.014
Respiratory Toxicity : 0.982
Bioconcentration Factor : -0.235
IGC50 : 1.081
LC50FM : 2.485
LC50DM : 4.986
NR-AR : 0.008
NR-AR-LBD: 0.004
NR-AhR : 0.032
NR-Aromatase : 0.012
NR-ER : 0.049
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.006
SR-ARE : 0.126
SR-ATAD5 : 0.022
SR-HSE : 0.003
SR-MMP : 0.035
SR-p53 : 0.75
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 3.79
t1/2 : 0.833
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