Canonical Smiles : CN1C(=O)C23CC4=CC=CC(C4N2C(=O)C1(SS3)CO)O
Inchi Key : FIVPIPIDMRVLAY-UHFFFAOYSA-N
IUPAC : 7-hydroxy-11-(hydroxymethyl)-15-methyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5-diene-10,14-dione
Pubchem ID : 3477
Smiles : CN1C(=O)C23CC4=CC=CC(O)C4N2C(=O)C1(CO)SS3
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 326.04
Volume : 282.805
Density : 1.153
nHA : 6
nHD : 2
nRot : 1
nRing : 5
Max Ring : 0
nHet: 8
fChar : 0
nRig : 20
Flexibility : 0.05
Stereo Centers : 5
TPSA : 81.08
logS : -3.803
logP: -0.441
logD7.4 : 0.153
ABSORPTION
Caco-2 Permeability : -4.935
MDCK Permeability : 0.0000200256
Pgp-inhibitor : 0.011
Pgp-substrate : 0.002
HIA : 0.525
F20% : 0.013
F30% : 0.023
DISTRIBUTION
PPB : 0.288825
VD : 0.502
BBB Penetration : 0.21
Fu : 0.622136
METABOLISM
CYP 1A2 inhibitor : 0.01
CYP 1A2 substrate : 0.113
CYP 2C19 inhibitor : 0.429
CYP 2C19 substrate : 0.915
CYP 2C9 inhibitor : 0.737
CYP 2C9 substrate : 0.268
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.095
CYP 3A4 inhibitor : 0.084
CYP 3A4 substrate : 0.974
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MEDICINAL CHEMISTRY
QED : 0.644
SAscore : 6.325
Fsp : 0.538
MCE-18 : 87.5
NPscore : 3.228
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 : 0.005
H-HT : 0.125
DILI : 0.965
AMES Toxicity : 0.02
Rat Oral Acute Toxicity : 0.872
FDAMDD : 0.661
Skin Sensitization : 0.483
Carcinogencity : 0.844
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.578
Bioconcentration Factor : -0.089
IGC50 : 2.601
LC50FM : 4.159
LC50DM : 4.001
NR-AR : 0.002
NR-AR-LBD: 0.002
NR-AhR : 0.012
NR-Aromatase : 0.006
NR-ER : 0.13
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.004
SR-ARE : 0.878
SR-ATAD5 : 0.007
SR-HSE : 0.006
SR-MMP : 0.043
SR-p53 : 0.065
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 0
EXCRETION
CL : 5.614
t1/2 : 0.161
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