Canonical Smiles : CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO
Inchi Key : JZRWCGZRTZMZEH-UHFFFAOYSA-N
IUPAC : 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol
Pubchem ID : 1130
Smiles : CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 265.11
Volume : 258.418
Density : 1.026
nHA : 5
nHD : 3
nRot : 4
nRing : 2
Max Ring : 6
nHet: 6
fChar : 1
nRig : 12
Flexibility : 0.333
Stereo Centers : 0
TPSA : 76.64
logS : -1.172
logP: -1.681
logD7.4 : -0.044
ABSORPTION
Caco-2 Permeability : -5.172
MDCK Permeability : 0.0000182018
Pgp-inhibitor : 0
Pgp-substrate : 0.999
HIA : 0.409
F20% : 1
F30% : 0.998
DISTRIBUTION
PPB : 0.274028
VD : 1.082
BBB Penetration : 0.831
Fu : 0.65998
METABOLISM
CYP 1A2 inhibitor : 0.072
CYP 1A2 substrate : 0.218
CYP 2C19 inhibitor : 0.027
CYP 2C19 substrate : 0.044
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.043
CYP 2D6 inhibitor : 0.184
CYP 2D6 substrate : 0.401
CYP 3A4 inhibitor : 0.001
CYP 3A4 substrate : 0.168
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MEDICINAL CHEMISTRY
QED : 0.702
SAscore : 3.797
Fsp : 0.417
MCE-18 : 12
NPscore : -0.051
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.039
H-HT : 0.904
DILI : 0.109
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.064
FDAMDD : 0.881
Skin Sensitization : 0.25
Carcinogencity : 0.772
Eye Corrosion : 0.003
Eye Irritation : 0.039
Respiratory Toxicity : 0.684
Bioconcentration Factor : -0.081
IGC50 : 1.439
LC50FM : 2.246
LC50DM : 3.215
NR-AR : 0.005
NR-AR-LBD: 0.003
NR-AhR : 0.541
NR-Aromatase : 0.724
NR-ER : 0.063
NR-ER-LBD : 0.141
NR-PPAR-gamma : 0.005
SR-ARE : 0.237
SR-ATAD5 : 0.007
SR-HSE : 0.029
SR-MMP : 0.114
SR-p53 : 0.013
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 : 1
EXCRETION
CL : 6.681
t1/2 : 0.904
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