Canonical Smiles : C1C2C(C(S1)Ccccc(=O)O)Nc(=O)N2
Inchi Key : Ybjhbahktgyvgt-Zkwxmuahsa-N
IUPAC : 5-[(3As,4S,6Ar)-2-Oxo-1,3,3A,4,6,6A-Hexahydrothieno[3,4-D]Imidazol-4-Yl]Pentanoic Acid
Pubchem ID : 171548
Smiles : O=C(O)CCCCC1SCC2NC(=O)NC21
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 244.09
Volume : 226.004
Density : 1.08
nHA : 5
nHD : 3
nRot : 5
nRing : 2
Max Ring : 8
nHet: 6
fChar : 0
nRig : 11
Flexibility : 0.455
Stereo Centers : 3
TPSA : 78.43
logS : -2.612
logP: 0.63
logD7.4 : 2.07
ABSORPTION
Caco-2 Permeability : -5.514
MDCK Permeability : 0.00000350798
Pgp-inhibitor : 0.009
Pgp-substrate : 0.008
HIA : 0.049
F20% : 0.001
F30% : 0.002
DISTRIBUTION
PPB : 0.183653
VD : 0.352
BBB Penetration : 0.983
Fu : 0.65871
METABOLISM
CYP 1A2 inhibitor : 0.018
CYP 1A2 substrate : 0.06
CYP 2C19 inhibitor : 0.046
CYP 2C19 substrate : 0.059
CYP 2C9 inhibitor : 0.017
CYP 2C9 substrate : 0.959
CYP 2D6 inhibitor : 0.024
CYP 2D6 substrate : 0.228
CYP 3A4 inhibitor : 0.016
CYP 3A4 substrate : 0.041
|
|
MEDICINAL CHEMISTRY
QED : 0.493
SAscore : 3.644
Fsp : 0.8
MCE-18 : 26.889
NPscore : 0.021
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.003
H-HT : 0.15
DILI : 0.218
AMES Toxicity : 0.029
Rat Oral Acute Toxicity : 0.117
FDAMDD : 0.702
Skin Sensitization : 0.063
Carcinogencity : 0.08
Eye Corrosion : 0.003
Eye Irritation : 0.015
Respiratory Toxicity : 0.03
Bioconcentration Factor : 0.23
IGC50 : 2.168
LC50FM : 3.123
LC50DM : 3.082
NR-AR : 0.011
NR-AR-LBD: 0.002
NR-AhR : 0.014
NR-Aromatase : 0.004
NR-ER : 0.157
NR-ER-LBD : 0.035
NR-PPAR-gamma : 0.022
SR-ARE : 0.097
SR-ATAD5 : 0.008
SR-HSE : 0.012
SR-MMP : 0.018
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 0
EXCRETION
CL : 3.768
t1/2 : 0.915
|