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Details of : 1, 3, 4-Oxadiazole
Canonical Smiles : C1=Cc(=Cc=C1Occ2=Nnc(=S)O2)Cl
Inchi Key : Pdxddoyyknfndc-Uhfffaoysa-N
IUPAC : 5-[(4-Chlorophenoxy)Methyl]-3H-1,3,4-Oxadiazole-2-Thione
Pubchem ID : 681971
Smiles : S=c1[nH]nc(COc2ccc(Cl)cc2)o1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 241.99
Volume : 207.219
Density : 1.168
nHA : 4
nHD : 1
nRot : 3
nRing : 2
Max Ring : 6
nHet: 6
fChar : 0
nRig : 12
Flexibility : 0.25
Stereo Centers : 0
TPSA : 51.05
logS : -2.524
logP: 2.104
logD7.4 : 2.52
ABSORPTION
Caco-2 Permeability : -4.522
MDCK Permeability : 0.0000141985
Pgp-inhibitor : 0.845
Pgp-substrate : 0
HIA : 0.006
F20% : 0.001
F30% : 0.001
DISTRIBUTION
PPB : 0.963458
VD : 1.4
BBB Penetration : 0.285
Fu : 0.0405582
METABOLISM
CYP 1A2 inhibitor : 0.978
CYP 1A2 substrate : 0.709
CYP 2C19 inhibitor : 0.941
CYP 2C19 substrate : 0.061
CYP 2C9 inhibitor : 0.756
CYP 2C9 substrate : 0.382
CYP 2D6 inhibitor : 0.148
CYP 2D6 substrate : 0.493
CYP 3A4 inhibitor : 0.077
CYP 3A4 substrate : 0.27
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MEDICINAL CHEMISTRY
QED : 0.841
SAscore : 2.313
Fsp : 0.111
MCE-18 : 10
NPscore : -1.608
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.004
H-HT : 0.922
DILI : 0.99
AMES Toxicity : 0.627
Rat Oral Acute Toxicity : 0.21
FDAMDD : 0.031
Skin Sensitization : 0.136
Carcinogencity : 0.946
Eye Corrosion : 0.003
Eye Irritation : 0.201
Respiratory Toxicity : 0.907
Bioconcentration Factor : 0.698
IGC50 : 3.954
LC50FM : 3.819
LC50DM : 4.167
NR-AR : 0.01
NR-AR-LBD: 0.029
NR-AhR : 0.033
NR-Aromatase : 0.314
NR-ER : 0.625
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.017
SR-ARE : 0.848
SR-ATAD5 : 0.006
SR-HSE : 0.018
SR-MMP : 0.075
SR-p53 : 0.128
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 7.288
t1/2 : 0.874
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