Canonical Smiles : Cc=C(C)C(=O)Oc1Cc2Ccc(C1)N2C
Inchi Key : Uvhgsmzrsvgwdj-Uhfffaoysa-N
IUPAC : (8-Methyl-8-Azabicyclo[3.2.1]Octan-3-Yl) 2-Methylbut-2-Enoate
Pubchem ID : 443011
Smiles : CC=C(C)C(=O)OC1CC2CCC(C1)N2C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 223.16
Volume : 239.596
Density : 0.931
nHA : 3
nHD : 0
nRot : 3
nRing : 2
Max Ring : 7
nHet: 3
fChar : 0
nRig : 11
Flexibility : 0.273
Stereo Centers : 2
TPSA : 29.54
logS : -1.959
logP: 1.88
logD7.4 : 1.271
ABSORPTION
Caco-2 Permeability : -4.447
MDCK Permeability : 0.0000219471
Pgp-inhibitor : 0.001
Pgp-substrate : 0.03
HIA : 0.004
F20% : 0.002
F30% : 0.012
DISTRIBUTION
PPB : 0.393632
VD : 4.308
BBB Penetration : 0.494
Fu : 0.590054
METABOLISM
CYP 1A2 inhibitor : 0.043
CYP 1A2 substrate : 0.21
CYP 2C19 inhibitor : 0.069
CYP 2C19 substrate : 0.91
CYP 2C9 inhibitor : 0.028
CYP 2C9 substrate : 0.142
CYP 2D6 inhibitor : 0.944
CYP 2D6 substrate : 0.804
CYP 3A4 inhibitor : 0.023
CYP 3A4 substrate : 0.692
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MEDICINAL CHEMISTRY
QED : 0.53
SAscore : 4.107
Fsp : 0.769
MCE-18 : 31.304
NPscore : 1.817
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 : 0.323
H-HT : 0.331
DILI : 0.038
AMES Toxicity : 0.023
Rat Oral Acute Toxicity : 0.103
FDAMDD : 0.804
Skin Sensitization : 0.911
Carcinogencity : 0.12
Eye Corrosion : 0.009
Eye Irritation : 0.034
Respiratory Toxicity : 0.901
Bioconcentration Factor : 0.792
IGC50 : 2.447
LC50FM : 3.243
LC50DM : 4.301
NR-AR : 0.007
NR-AR-LBD: 0.002
NR-AhR : 0.008
NR-Aromatase : 0.002
NR-ER : 0.535
NR-ER-LBD : 0.612
NR-PPAR-gamma : 0.005
SR-ARE : 0.081
SR-ATAD5 : 0.003
SR-HSE : 0.005
SR-MMP : 0.005
SR-p53 : 0.007
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 11.879
t1/2 : 0.596
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