Canonical Smiles : Cn1C2Cc(Cc1C3C2O3)Oc(=O)C(Co)C4=Cc=Cc=C4
Inchi Key : Stecjaghusjqjn-Uslfzfamsa-N
IUPAC : [(1R,2R,4S,5S)-9-Methyl-3-Oxa-9-Azatricyclo[3.3.1.02,4]Nonan-7-Yl] (2S)-3-Hydroxy-2-Phenylpropanoate
Pubchem ID : 3000322
Smiles : CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 303.15
Volume : 303.974
Density : 0.997
nHA : 5
nHD : 1
nRot : 5
nRing : 4
Max Ring : 8
nHet: 5
fChar : 0
nRig : 18
Flexibility : 0.278
Stereo Centers : 5
TPSA : 62.3
logS : -2.596
logP: 1.626
logD7.4 : 1.168
ABSORPTION
Caco-2 Permeability : -5.006
MDCK Permeability : 0.0000695719
Pgp-inhibitor : 0
Pgp-substrate : 0.016
HIA : 0.029
F20% : 0.013
F30% : 0.447
DISTRIBUTION
PPB : 0.149437
VD : 2.244
BBB Penetration : 0.187
Fu : 0.815805
METABOLISM
CYP 1A2 inhibitor : 0.026
CYP 1A2 substrate : 0.086
CYP 2C19 inhibitor : 0.029
CYP 2C19 substrate : 0.739
CYP 2C9 inhibitor : 0.019
CYP 2C9 substrate : 0.081
CYP 2D6 inhibitor : 0.294
CYP 2D6 substrate : 0.72
CYP 3A4 inhibitor : 0.133
CYP 3A4 substrate : 0.756
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MEDICINAL CHEMISTRY
QED : 0.662
SAscore : 4.64
Fsp : 0.588
MCE-18 : 73.889
NPscore : 1.361
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 : 0.215
H-HT : 0.421
DILI : 0.056
AMES Toxicity : 0.027
Rat Oral Acute Toxicity : 0.519
FDAMDD : 0.881
Skin Sensitization : 0.055
Carcinogencity : 0.071
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.585
Bioconcentration Factor : 0.662
IGC50 : 2.783
LC50FM : 4.149
LC50DM : 4.862
NR-AR : 0.007
NR-AR-LBD: 0.002
NR-AhR : 0.006
NR-Aromatase : 0.002
NR-ER : 0.443
NR-ER-LBD : 0.724
NR-PPAR-gamma : 0.005
SR-ARE : 0.032
SR-ATAD5 : 0.003
SR-HSE : 0.005
SR-MMP : 0.007
SR-p53 : 0.009
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 2
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 2
EXCRETION
CL : 16.851
t1/2 : 0.094
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