Canonical Smiles : Cc(=Nos(=O)(=O)O)Sc1C(C(C(C(O1)Co)O)O)O
Inchi Key : Ubtoegcomhaxgv-Vecaiyljsa-N
IUPAC : [(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl] (1Z)-N-Sulfooxyethanimidothioate
Pubchem ID : 21600408
Smiles : CC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 333.02
Volume : 262.858
Density : 1.267
nHA : 10
nHD : 5
nRot : 5
nRing : 1
Max Ring : 6
nHet: 12
fChar : 0
nRig : 9
Flexibility : 0.556
Stereo Centers : 5
TPSA : 166.11
logS : 0.088
logP: -1.755
logD7.4 : -1.361
ABSORPTION
Caco-2 Permeability : -5.886
MDCK Permeability : 0.000128471
Pgp-inhibitor : 0
Pgp-substrate : 0.022
HIA : 0.978
F20% : 0.959
F30% : 0.996
DISTRIBUTION
PPB : 0.473493
VD : 0.623
BBB Penetration : 0.381
Fu : 0.666238
METABOLISM
CYP 1A2 inhibitor : 0.004
CYP 1A2 substrate : 0.037
CYP 2C19 inhibitor : 0.013
CYP 2C19 substrate : 0.054
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.726
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.113
CYP 3A4 inhibitor : 0.004
CYP 3A4 substrate : 0.002
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MEDICINAL CHEMISTRY
QED : 0.163
SAscore : 4.441
Fsp : 0.875
MCE-18 : 32
NPscore : 1.46
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.006
H-HT : 0.709
DILI : 0.855
AMES Toxicity : 0.024
Rat Oral Acute Toxicity : 0.182
FDAMDD : 0.016
Skin Sensitization : 0.04
Carcinogencity : 0.043
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.52
Bioconcentration Factor : 0.283
IGC50 : 1.609
LC50FM : 3.176
LC50DM : 4.261
NR-AR : 0.003
NR-AR-LBD: 0.002
NR-AhR : 0.016
NR-Aromatase : 0.009
NR-ER : 0.236
NR-ER-LBD : 0.032
NR-PPAR-gamma : 0.006
SR-ARE : 0.071
SR-ATAD5 : 0.006
SR-HSE : 0.007
SR-MMP : 0.005
SR-p53 : 0.006
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 0.894
t1/2 : 0.542
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