Canonical Smiles : CC1CC23C4CCCN2CCCC3C(=O)CC4C1O
Inchi Key : LBISDCPXNBKNSN-UHFFFAOYSA-N
IUPAC : 14-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one
Pubchem ID : 5315955
Smiles : CC1CC23C4CCCN2CCCC3C(=O)CC4C1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 263.19
Volume : 277.007
Density : 0.95
nHA : 3
nHD : 1
nRot : 0
nRing : 4
Max Ring : 0
nHet: 3
fChar : 0
nRig : 20
Flexibility : 0
Stereo Centers : 6
TPSA : 40.54
logS : -1.856
logP: 1.41
logD7.4 : 0.968
ABSORPTION
Caco-2 Permeability : -4.714
MDCK Permeability : 0.00000806032
Pgp-inhibitor : 0
Pgp-substrate : 0.011
HIA : 0.112
F20% : 0.08
F30% : 0.686
DISTRIBUTION
PPB : 0.211506
VD : 3.051
BBB Penetration : 0.914
Fu : 0.73738
METABOLISM
CYP 1A2 inhibitor : 0.024
CYP 1A2 substrate : 0.332
CYP 2C19 inhibitor : 0.025
CYP 2C19 substrate : 0.9
CYP 2C9 inhibitor : 0.013
CYP 2C9 substrate : 0.095
CYP 2D6 inhibitor : 0.045
CYP 2D6 substrate : 0.76
CYP 3A4 inhibitor : 0.022
CYP 3A4 substrate : 0.658
|
|
MEDICINAL CHEMISTRY
QED : 0.725
SAscore : 5.637
Fsp : 0.938
MCE-18 : 85.871
NPscore : 2.399
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 : 0.023
H-HT : 0.298
DILI : 0.046
AMES Toxicity : 0.031
Rat Oral Acute Toxicity : 0.549
FDAMDD : 0.916
Skin Sensitization : 0.093
Carcinogencity : 0.456
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.882
Bioconcentration Factor : 0.44
IGC50 : 1.944
LC50FM : 2.63
LC50DM : 4.311
NR-AR : 0.069
NR-AR-LBD: 0.003
NR-AhR : 0.01
NR-Aromatase : 0.005
NR-ER : 0.275
NR-ER-LBD : 0.616
NR-PPAR-gamma : 0.004
SR-ARE : 0.085
SR-ATAD5 : 0.017
SR-HSE : 0.26
SR-MMP : 0.237
SR-p53 : 0.01
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 20.076
t1/2 : 0.274
|