Canonical Smiles : C1CS(=O)(=O)CCC1NC(=O)N(CCCl)N=O
Inchi Key : MHOURTKZILVYRM-UHFFFAOYSA-N
IUPAC : 1-(2-chloroethyl)-3-(1,1-dioxothian-4-yl)-1-nitrosourea
Pubchem ID : 97197
Smiles : O=NN(CCCl)C(=O)NC1CCS(=O)(=O)CC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 283.04
Volume : 234.966
Density : 1.205
nHA : 7
nHD : 1
nRot : 6
nRing : 1
Max Ring : 6
nHet: 9
fChar : 0
nRig : 10
Flexibility : 0.6
Stereo Centers : 0
TPSA : 95.91
logS : -1.497
logP: 0.363
logD7.4 : -1.306
ABSORPTION
Caco-2 Permeability : -5.892
MDCK Permeability : 0.0000109073
Pgp-inhibitor : 0
Pgp-substrate : 0.002
HIA : 0.882
F20% : 0.924
F30% : 0.99
DISTRIBUTION
PPB : 0.52712
VD : 1.054
BBB Penetration : 0.984
Fu : 0.591791
METABOLISM
CYP 1A2 inhibitor : 0.016
CYP 1A2 substrate : 0.789
CYP 2C19 inhibitor : 0.029
CYP 2C19 substrate : 0.441
CYP 2C9 inhibitor : 0.012
CYP 2C9 substrate : 0.724
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.238
CYP 3A4 inhibitor : 0.01
CYP 3A4 substrate : 0.38
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MEDICINAL CHEMISTRY
QED : 0.461
SAscore : 2.983
Fsp : 0.875
MCE-18 : 15
NPscore : -1.267
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.031
H-HT : 0.968
DILI : 0.97
AMES Toxicity : 0.996
Rat Oral Acute Toxicity : 0.959
FDAMDD : 0.142
Skin Sensitization : 0.138
Carcinogencity : 0.986
Eye Corrosion : 0.003
Eye Irritation : 0.017
Respiratory Toxicity : 0.049
Bioconcentration Factor : 0.127
IGC50 : 2.428
LC50FM : 2.475
LC50DM : 2.43
NR-AR : 0.013
NR-AR-LBD: 0.002
NR-AhR : 0.007
NR-Aromatase : 0.008
NR-ER : 0.332
NR-ER-LBD : 0.466
NR-PPAR-gamma : 0.413
SR-ARE : 0.858
SR-ATAD5 : 0.083
SR-HSE : 0.373
SR-MMP : 0.012
SR-p53 : 0.88
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 8
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 2
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 2
EXCRETION
CL : 8.186
t1/2 : 0.961
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