Canonical Smiles : Cc1C(Cc(C(O1)Oc2C(C(C(C(C2O)O)O)O)O)N)N=C(C(=O)O)N
Inchi Key : Pvthjapfenjvnc-Uhfffaoysa-N
IUPAC : 2-Amino-2-[5-Amino-2-Methyl-6-(2,3,4,5,6-Pentahydroxycyclohexyl)Oxyoxan-3-Yl]Iminoacetic Acid
Pubchem ID : 265071
Smiles : CC1OC(OC2C(O)C(O)C(O)C(O)C2O)C(N)CC1N=C(N)C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 379.16
Volume : 340.417
Density : 1.114
nHA : 12
nHD : 10
nRot : 4
nRing : 2
Max Ring : 6
nHet: 12
fChar : 0
nRig : 14
Flexibility : 0.286
Stereo Centers : 8
TPSA : 221.31
logS : -0.383
logP: -3.486
logD7.4 : -2.257
ABSORPTION
Caco-2 Permeability : -6.408
MDCK Permeability : 0.000481265
Pgp-inhibitor : 0
Pgp-substrate : 0.961
HIA : 0.987
F20% : 0.844
F30% : 0.997
DISTRIBUTION
PPB : 0.107295
VD : 0.354
BBB Penetration : 0.626
Fu : 0.758712
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.009
CYP 2C19 inhibitor : 0.004
CYP 2C19 substrate : 0.039
CYP 2C9 inhibitor : 0.003
CYP 2C9 substrate : 0.062
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.136
CYP 3A4 inhibitor : 0.003
CYP 3A4 substrate : 0.006
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MEDICINAL CHEMISTRY
QED : 0.172
SAscore : 4.845
Fsp : 0.857
MCE-18 : 51.231
NPscore : 1.329
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.128
H-HT : 0.184
DILI : 0.175
AMES Toxicity : 0.054
Rat Oral Acute Toxicity : 0.056
FDAMDD : 0.004
Skin Sensitization : 0.016
Carcinogencity : 0.019
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.884
Bioconcentration Factor : 0.025
IGC50 : 1.941
LC50FM : 1.422
LC50DM : 2.93
NR-AR : 0.583
NR-AR-LBD: 0.016
NR-AhR : 0.003
NR-Aromatase : 0.002
NR-ER : 0.533
NR-ER-LBD : 0.031
NR-PPAR-gamma : 0.005
SR-ARE : 0.026
SR-ATAD5 : 0.038
SR-HSE : 0.004
SR-MMP : 0.01
SR-p53 : 0.006
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.489
t1/2 : 0.375
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