Canonical Smiles : Cc1C2Ccc3C2(Ccc4C3Ccc5C4(Ccc(C5)Nc)C)Cn1C
Inchi Key : Rommfyomfnjwdb-Jhitxlnusa-N
IUPAC : (1R,2S,5S,6S,9R,12S,13S,16S,18S)-N,6,7,13-Tetramethyl-7-Azapentacyclo[10.8.0.02,9.05,9.013,18]Icosan-16-Amine
Pubchem ID : 102093821
Smiles : CNC1CCC2(C)C(CCC3C2CCC24CN(C)C(C)C2CCC34)C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 344.32
Volume : 385.575
Density : 0.893
nHA : 2
nHD : 1
nRot : 1
nRing : 5
Max Ring : 20
nHet: 2
fChar : 0
nRig : 24
Flexibility : 0.042
Stereo Centers : 9
TPSA : 15.27
logS : -4.093
logP: 4.128
logD7.4 : 3.933
ABSORPTION
Caco-2 Permeability : -4.837
MDCK Permeability : 0.00000519695
Pgp-inhibitor : 0.001
Pgp-substrate : 0
HIA : 0.024
F20% : 0.007
F30% : 0.98
DISTRIBUTION
PPB : 0.571054
VD : 1.262
BBB Penetration : 0.207
Fu : 0.368117
METABOLISM
CYP 1A2 inhibitor : 0.044
CYP 1A2 substrate : 0.535
CYP 2C19 inhibitor : 0.032
CYP 2C19 substrate : 0.982
CYP 2C9 inhibitor : 0.064
CYP 2C9 substrate : 0.05
CYP 2D6 inhibitor : 0.818
CYP 2D6 substrate : 0.932
CYP 3A4 inhibitor : 0.104
CYP 3A4 substrate : 0.763
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MEDICINAL CHEMISTRY
QED : 0.751
SAscore : 4.938
Fsp : 1
MCE-18 : 110.957
NPscore : 2.535
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.148
H-HT : 0.295
DILI : 0.066
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.201
FDAMDD : 0.867
Skin Sensitization : 0.685
Carcinogencity : 0.027
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.969
Bioconcentration Factor : 3.082
IGC50 : 4.694
LC50FM : 4.992
LC50DM : 5.328
NR-AR : 0.001
NR-AR-LBD: 0.001
NR-AhR : 0.003
NR-Aromatase : 0.001
NR-ER : 0.429
NR-ER-LBD : 0.301
NR-PPAR-gamma : 0.003
SR-ARE : 0.023
SR-ATAD5 : 0.003
SR-HSE : 0.012
SR-MMP : 0.721
SR-p53 : 0.01
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 : 19.399
t1/2 : 0.046
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