Canonical Smiles : C1CC2CCNCC(C1)N2CC3=CC=CC=C3
Inchi Key : KWSMBQIRGSLKBY-UHFFFAOYSA-N
IUPAC : 10-benzyl-3,10-diazabicyclo[4.3.1]decane
Pubchem ID : 45792755
Smiles : C1CC2CCNCC(C1)N2CC3=CC=CC=C3
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 230.18
Volume : 256.411
Density : 0.898
nHA : 2
nHD : 1
nRot : 2
nRing : 3
Max Ring : 9
nHet: 2
fChar : 0
nRig : 17
Flexibility : 0.118
Stereo Centers : 2
TPSA : 15.27
logS : -1.378
logP: 1.95
logD7.4 : 2.002
ABSORPTION
Caco-2 Permeability : -4.81
MDCK Permeability : 0.00000488059
Pgp-inhibitor : 0.005
Pgp-substrate : 0.972
HIA : 0.018
F20% : 0.043
F30% : 0.009
DISTRIBUTION
PPB : 0.503519
VD : 2.149
BBB Penetration : 0.964
Fu : 0.435101
METABOLISM
CYP 1A2 inhibitor : 0.029
CYP 1A2 substrate : 0.071
CYP 2C19 inhibitor : 0.034
CYP 2C19 substrate : 0.928
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.068
CYP 2D6 inhibitor : 0.988
CYP 2D6 substrate : 0.772
CYP 3A4 inhibitor : 0.013
CYP 3A4 substrate : 0.602
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MEDICINAL CHEMISTRY
QED : 0.839
SAscore : 3.472
Fsp : 0.6
MCE-18 : 47.667
NPscore : -0.543
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 : 0.834
H-HT : 0.855
DILI : 0.062
AMES Toxicity : 0.097
Rat Oral Acute Toxicity : 0.262
FDAMDD : 0.863
Skin Sensitization : 0.926
Carcinogencity : 0.083
Eye Corrosion : 0.007
Eye Irritation : 0.014
Respiratory Toxicity : 0.929
Bioconcentration Factor : 1.028
IGC50 : 3.541
LC50FM : 3.362
LC50DM : 4.53
NR-AR : 0.001
NR-AR-LBD: 0.001
NR-AhR : 0.01
NR-Aromatase : 0.002
NR-ER : 0.263
NR-ER-LBD : 0.014
NR-PPAR-gamma : 0.005
SR-ARE : 0.086
SR-ATAD5 : 0.003
SR-HSE : 0.007
SR-MMP : 0.007
SR-p53 : 0.007
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 14.545
t1/2 : 0.512
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