Canonical Smiles : C1Cc2C3Cccn4C3C(Ccc4)Cn2C(=O)C1
Inchi Key : Zsbxgiujooqzmp-Jlnylfassa-N
IUPAC : (1R,2R,9S,17S)-7,13-Diazatetracyclo[7.7.1.02,7.013,17]Heptadecan-6-One
Pubchem ID : 91466
Smiles : O=C1CCCC2C3CCCN4CCCC(CN12)C34
Click here to download sdf file
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 : -1.776
logP: 1.723
logD7.4 : 1.123
ABSORPTION
Caco-2 Permeability : -4.757
MDCK Permeability : 0.00000958325
Pgp-inhibitor : 0.129
Pgp-substrate : 0.001
HIA : 0.021
F20% : 0.182
F30% : 0.064
DISTRIBUTION
PPB : 0.149476
VD : 1.698
BBB Penetration : 0.923
Fu : 0.722657
METABOLISM
CYP 1A2 inhibitor : 0.029
CYP 1A2 substrate : 0.119
CYP 2C19 inhibitor : 0.041
CYP 2C19 substrate : 0.88
CYP 2C9 inhibitor : 0.007
CYP 2C9 substrate : 0.066
CYP 2D6 inhibitor : 0.664
CYP 2D6 substrate : 0.769
CYP 3A4 inhibitor : 0.023
CYP 3A4 substrate : 0.635
|
|
MEDICINAL CHEMISTRY
QED : 0.653
SAscore : 3.707
Fsp : 0.933
MCE-18 : 56.345
NPscore : 1.171
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 : 0.015
H-HT : 0.61
DILI : 0.055
AMES Toxicity : 0.021
Rat Oral Acute Toxicity : 0.546
FDAMDD : 0.79
Skin Sensitization : 0.183
Carcinogencity : 0.379
Eye Corrosion : 0.003
Eye Irritation : 0.024
Respiratory Toxicity : 0.313
Bioconcentration Factor : 0.507
IGC50 : 2.037
LC50FM : 2.824
LC50DM : 4.998
NR-AR : 0.012
NR-AR-LBD: 0.002
NR-AhR : 0.008
NR-Aromatase : 0.009
NR-ER : 0.352
NR-ER-LBD : 0.248
NR-PPAR-gamma : 0.002
SR-ARE : 0.293
SR-ATAD5 : 0.005
SR-HSE : 0.324
SR-MMP : 0.202
SR-p53 : 0.033
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 : 12.592
t1/2 : 0.346
|