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Details of : 5-Methylcytosine
Canonical Smiles : CC1=C(NC(=O)N=C1)N
Inchi Key : LRSASMSXMSNRBT-UHFFFAOYSA-N
IUPAC : 6-amino-5-methyl-1H-pyrimidin-2-one
Pubchem ID : 65040
Smiles : CC1=C(NC(=O)N=C1)N
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 125.06
Volume : 120.351
Density : 1.039
nHA : 4
nHD : 3
nRot : 0
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 8
Flexibility : 0
Stereo Centers : 0
TPSA : 72.5
logS : -1.691
logP: -1.317
logD7.4 : -0.482
ABSORPTION
Caco-2 Permeability : -5.151
MDCK Permeability : 0.000109166
Pgp-inhibitor : 0
Pgp-substrate : 0.787
HIA : 0.918
F20% : 0.14
F30% : 0.032
DISTRIBUTION
PPB : 0.0845369
VD : 0.766
BBB Penetration : 0.235
Fu : 0.80987
METABOLISM
CYP 1A2 inhibitor : 0.053
CYP 1A2 substrate : 0.96
CYP 2C19 inhibitor : 0.129
CYP 2C19 substrate : 0.054
CYP 2C9 inhibitor : 0.018
CYP 2C9 substrate : 0.059
CYP 2D6 inhibitor : 0.078
CYP 2D6 substrate : 0.061
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.184
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MEDICINAL CHEMISTRY
QED : 0.429
SAscore : 3.485
Fsp : 0.2
MCE-18 : 6
NPscore : -0.146
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.049
H-HT : 0.939
DILI : 0.955
AMES Toxicity : 0.041
Rat Oral Acute Toxicity : 0.602
FDAMDD : 0.036
Skin Sensitization : 0.38
Carcinogencity : 0.201
Eye Corrosion : 0.006
Eye Irritation : 0.818
Respiratory Toxicity : 0.211
Bioconcentration Factor : 0.018
IGC50 : 1.658
LC50FM : 2.694
LC50DM : 4.22
NR-AR : 0.018
NR-AR-LBD: 0.001
NR-AhR : 0.016
NR-Aromatase : 0.004
NR-ER : 0.077
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.002
SR-ARE : 0.025
SR-ATAD5 : 0.115
SR-HSE : 0.007
SR-MMP : 0.005
SR-p53 : 0.042
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 : 7.092
t1/2 : 0.932
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