Canonical Smiles : C1CCN2CC3CC(C2C1)CN4C3CCCC4=O
Inchi Key : JYIJIIVLEOETIQ-XDQVBPFNSA-N
IUPAC : (1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
Pubchem ID : 91471
Smiles : C1CCN2CC3CC(C2C1)CN4C3CCCC4=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 248.19
Volume : 261.918
Density : 0.948
nHA : 3
nHD : 0
nRot : 0
nRing : 4
Max Ring : 16
nHet: 3
fChar : 0
nRig : 21
Flexibility : 0
Stereo Centers : 4
TPSA : 23.55
logS : -1.41
logP: 1.369
logD7.4 : 0.51
ABSORPTION
Caco-2 Permeability : -4.795
MDCK Permeability : 0.00000936949
Pgp-inhibitor : 0.171
Pgp-substrate : 0.001
HIA : 0.026
F20% : 0.576
F30% : 0.02
DISTRIBUTION
PPB : 0.143366
VD : 2.031
BBB Penetration : 0.938
Fu : 0.707763
METABOLISM
CYP 1A2 inhibitor : 0.016
CYP 1A2 substrate : 0.093
CYP 2C19 inhibitor : 0.029
CYP 2C19 substrate : 0.88
CYP 2C9 inhibitor : 0.003
CYP 2C9 substrate : 0.071
CYP 2D6 inhibitor : 0.85
CYP 2D6 substrate : 0.693
CYP 3A4 inhibitor : 0.012
CYP 3A4 substrate : 0.657
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MEDICINAL CHEMISTRY
QED : 0.653
SAscore : 4.359
Fsp : 0.933
MCE-18 : 56.345
NPscore : 0.932
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 : 0.022
H-HT : 0.888
DILI : 0.144
AMES Toxicity : 0.014
Rat Oral Acute Toxicity : 0.051
FDAMDD : 0.471
Skin Sensitization : 0.888
Carcinogencity : 0.414
Eye Corrosion : 0.004
Eye Irritation : 0.071
Respiratory Toxicity : 0.496
Bioconcentration Factor : 0.777
IGC50 : 2.784
LC50FM : 3.268
LC50DM : 5.043
NR-AR : 0.027
NR-AR-LBD: 0.002
NR-AhR : 0.007
NR-Aromatase : 0.007
NR-ER : 0.379
NR-ER-LBD : 0.202
NR-PPAR-gamma : 0.003
SR-ARE : 0.285
SR-ATAD5 : 0.004
SR-HSE : 0.321
SR-MMP : 0.037
SR-p53 : 0.021
Acute/Aquatic Toxicity Rule : 0
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 : 16.184
t1/2 : 0.379
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