Canonical Smiles : C1Ccn2Cc3Cc(C2C1)Cn4C3Cccc4
Inchi Key : Slrccwjsbjzjbv-Zqdzilkhsa-N
IUPAC : (1S,2R,9S,10S)-7,15-Diazatetracyclo[7.7.1.02,7.010,15]Heptadecane
Pubchem ID : 644020
Smiles : C1CCN2CC3CC(CN4CCCCC34)C2C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 234.21
Volume : 255.764
Density : 0.916
nHA : 2
nHD : 0
nRot : 0
nRing : 4
Max Ring : 16
nHet: 2
fChar : 0
nRig : 20
Flexibility : 0
Stereo Centers : 4
TPSA : 6.48
logS : -1.819
logP: 2.423
logD7.4 : 1.593
ABSORPTION
Caco-2 Permeability : -4.704
MDCK Permeability : 0.0000087441
Pgp-inhibitor : 0.091
Pgp-substrate : 0.006
HIA : 0.011
F20% : 0.124
F30% : 0.003
DISTRIBUTION
PPB : 0.20425
VD : 4.22
BBB Penetration : 0.927
Fu : 0.707793
METABOLISM
CYP 1A2 inhibitor : 0.011
CYP 1A2 substrate : 0.125
CYP 2C19 inhibitor : 0.017
CYP 2C19 substrate : 0.943
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.02
CYP 2D6 inhibitor : 0.963
CYP 2D6 substrate : 0.912
CYP 3A4 inhibitor : 0
CYP 3A4 substrate : 0.798
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MEDICINAL CHEMISTRY
QED : 0.635
SAscore : 4.281
Fsp : 1
MCE-18 : 54
NPscore : 0.613
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 : 0.083
H-HT : 0.226
DILI : 0.261
AMES Toxicity : 0.045
Rat Oral Acute Toxicity : 0.573
FDAMDD : 0.237
Skin Sensitization : 0.931
Carcinogencity : 0.258
Eye Corrosion : 0.052
Eye Irritation : 0.547
Respiratory Toxicity : 0.971
Bioconcentration Factor : 1.687
IGC50 : 3.962
LC50FM : 4.413
LC50DM : 4.795
NR-AR : 0.01
NR-AR-LBD: 0.002
NR-AhR : 0.002
NR-Aromatase : 0.004
NR-ER : 0.158
NR-ER-LBD : 0.123
NR-PPAR-gamma : 0.002
SR-ARE : 0.093
SR-ATAD5 : 0.004
SR-HSE : 0.7
SR-MMP : 0.039
SR-p53 : 0.096
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 18.559
t1/2 : 0.306
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