Canonical Smiles : CCCC[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C.[Br-]
Inchi Key : HOZOZZFCZRXYEK-HNHWXVNLSA-M
IUPAC : [(1S,2S,4R,5R)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate;bromide
Pubchem ID : 6852391
Smiles : CCCC[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 360.22
Volume : 374.476
Density : 0.962
nHA : 5
nHD : 1
nRot : 8
nRing : 4
Max Ring : 8
nHet: 5
fChar : 1
nRig : 18
Flexibility : 0.444
Stereo Centers : 5
TPSA : 59.06
logS : -0.095
logP: 1.207
logD7.4 : 0.464
ABSORPTION
Caco-2 Permeability : -5.431
MDCK Permeability : 0.000372805
Pgp-inhibitor : 0
Pgp-substrate : 0.988
HIA : 0.998
F20% : 1
F30% : 1
DISTRIBUTION
PPB : 0.119001
VD : 1.463
BBB Penetration : 0.199
Fu : 0.818912
METABOLISM
CYP 1A2 inhibitor : 0.027
CYP 1A2 substrate : 0.097
CYP 2C19 inhibitor : 0.024
CYP 2C19 substrate : 0.209
CYP 2C9 inhibitor : 0.01
CYP 2C9 substrate : 0.092
CYP 2D6 inhibitor : 0.012
CYP 2D6 substrate : 0.385
CYP 3A4 inhibitor : 0.188
CYP 3A4 substrate : 0.448
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MEDICINAL CHEMISTRY
QED : 0.46
SAscore : 4.896
Fsp : 0.667
MCE-18 : 78.2
NPscore : 0.996
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.077
H-HT : 0.149
DILI : 0.007
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.924
FDAMDD : 0.911
Skin Sensitization : 0.038
Carcinogencity : 0.114
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.347
Bioconcentration Factor : 0.648
IGC50 : 2.567
LC50FM : 4.317
LC50DM : 4.404
NR-AR : 0.003
NR-AR-LBD: 0.001
NR-AhR : 0.004
NR-Aromatase : 0.002
NR-ER : 0.47
NR-ER-LBD : 0.053
NR-PPAR-gamma : 0.007
SR-ARE : 0.045
SR-ATAD5 : 0.002
SR-HSE : 0.005
SR-MMP : 0.005
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 2
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 2
EXCRETION
CL : 3.367
t1/2 : 0.829
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