Canonical Smiles : C1Cc2C3Ccc[N+]4(C3C(Ccc4)Cn2C(=O)C1)[O-]
Inchi Key : Xvpbinopnyfxid-Lhduffhysa-N
IUPAC : (1R,2R,9S,17S)-13-Oxido-7-Aza-13-Azoniatetracyclo[7.7.1.02,7.013,17]Heptadecan-6-One
Pubchem ID : 114850
Smiles : O=C1CCCC2C3CCC[N+]4([O-])CCCC(CN12)C34
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 264.18
Volume : 270.708
Density : 0.976
nHA : 4
nHD : 0
nRot : 0
nRing : 4
Max Ring : 16
nHet: 4
fChar : 0
nRig : 21
Flexibility : 0
Stereo Centers : 5
TPSA : 43.37
logS : -0.07
logP: 0.604
logD7.4 : 0.238
ABSORPTION
Caco-2 Permeability : -5.518
MDCK Permeability : 0.0000192353
Pgp-inhibitor : 0.001
Pgp-substrate : 0.997
HIA : 0.984
F20% : 1
F30% : 0.999
DISTRIBUTION
PPB : 0.0720073
VD : 1.046
BBB Penetration : 0.13
Fu : 0.840231
METABOLISM
CYP 1A2 inhibitor : 0.012
CYP 1A2 substrate : 0.179
CYP 2C19 inhibitor : 0.043
CYP 2C19 substrate : 0.3
CYP 2C9 inhibitor : 0.005
CYP 2C9 substrate : 0.18
CYP 2D6 inhibitor : 0.016
CYP 2D6 substrate : 0.279
CYP 3A4 inhibitor : 0.034
CYP 3A4 substrate : 0.604
|
|
MEDICINAL CHEMISTRY
QED : 0.495
SAscore : 4.636
Fsp : 0.933
MCE-18 : 62.276
NPscore : 1.628
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 : 0.009
H-HT : 0.568
DILI : 0.036
AMES Toxicity : 0.036
Rat Oral Acute Toxicity : 0.623
FDAMDD : 0.942
Skin Sensitization : 0.147
Carcinogencity : 0.758
Eye Corrosion : 0.004
Eye Irritation : 0.021
Respiratory Toxicity : 0.213
Bioconcentration Factor : 0.401
IGC50 : 1.99
LC50FM : 2.567
LC50DM : 4.719
NR-AR : 0.002
NR-AR-LBD: 0.002
NR-AhR : 0.021
NR-Aromatase : 0.004
NR-ER : 0.394
NR-ER-LBD : 0.191
NR-PPAR-gamma : 0.004
SR-ARE : 0.216
SR-ATAD5 : 0.005
SR-HSE : 0.009
SR-MMP : 0.018
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 0
EXCRETION
CL : 13.198
t1/2 : 0.912
|