Canonical Smiles : C1OC2=C(O1)C3=C4C(=C2)C=CN=C4C(=O)C5=CC=CC=C53
Inchi Key : MUMCCPUVOAUBAN-UHFFFAOYSA-N
IUPAC : 3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14,16,18-octaen-13-one
Pubchem ID : 10144
Smiles : C1OC2=C(O1)C3=C4C(=C2)C=CN=C4C(=O)C5=CC=CC=C53
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 275.06
Volume : 273.445
Density : 1.006
nHA : 4
nHD : 0
nRot : 0
nRing : 5
Max Ring : 19
nHet: 4
fChar : 0
nRig : 25
Flexibility : 0
Stereo Centers : 0
TPSA : 48.42
logS : -6.373
logP: 3.606
logD7.4 : 2.998
ABSORPTION
Caco-2 Permeability : -4.863
MDCK Permeability : 0.0000190301
Pgp-inhibitor : 0.198
Pgp-substrate : 0
HIA : 0.003
F20% : 0.002
F30% : 0.389
DISTRIBUTION
PPB : 0.979839
VD : 0.853
BBB Penetration : 0.294
Fu : 0.0158184
METABOLISM
CYP 1A2 inhibitor : 0.976
CYP 1A2 substrate : 0.169
CYP 2C19 inhibitor : 0.879
CYP 2C19 substrate : 0.099
CYP 2C9 inhibitor : 0.628
CYP 2C9 substrate : 0.879
CYP 2D6 inhibitor : 0.74
CYP 2D6 substrate : 0.821
CYP 3A4 inhibitor : 0.82
CYP 3A4 substrate : 0.135
|
|
MEDICINAL CHEMISTRY
QED : 0.494
SAscore : 2.527
Fsp : 0.059
MCE-18 : 50.667
NPscore : 1.106
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.043
H-HT : 0.222
DILI : 0.955
AMES Toxicity : 0.92
Rat Oral Acute Toxicity : 0.053
FDAMDD : 0.87
Skin Sensitization : 0.131
Carcinogencity : 0.946
Eye Corrosion : 0.004
Eye Irritation : 0.651
Respiratory Toxicity : 0.878
Bioconcentration Factor : 2.083
IGC50 : 4.684
LC50FM : 6.03
LC50DM : 6.425
NR-AR : 0.012
NR-AR-LBD: 0.484
NR-AhR : 0.982
NR-Aromatase : 0.639
NR-ER : 0.603
NR-ER-LBD : 0.498
NR-PPAR-gamma : 0.239
SR-ARE : 0.936
SR-ATAD5 : 0.842
SR-HSE : 0.802
SR-MMP : 0.934
SR-p53 : 0.979
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 4
Non Genotoxic Carcinogenicity Rule : 2
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 11.173
t1/2 : 0.121
|