Canonical Smiles : C1Cnc2=Cc3=Cc=Cc=C3C4=C2C1=Cc5=C4Oco5
Inchi Key : Vnnkfcmtgjupoq-Uhfffaoysa-N
IUPAC : 3,5-Dioxa-11-Azapentacyclo[10.7.1.02,6.08,20.014,19]Icosa-1(20),2(6),7,12,14,16,18-Heptaene
Pubchem ID : 85821358
Smiles : c1ccc2c(c1)cc1c3c(cc4c(c32)OCO4)CCN1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 263.09
Volume : 269.928
Density : 0.975
nHA : 3
nHD : 1
nRot : 0
nRing : 5
Max Ring : 19
nHet: 3
fChar : 0
nRig : 24
Flexibility : 0
Stereo Centers : 0
TPSA : 30.49
logS : -7.095
logP: 4.932
logD7.4 : 3.639
ABSORPTION
Caco-2 Permeability : -4.862
MDCK Permeability : 0.0000154427
Pgp-inhibitor : 0.024
Pgp-substrate : 0.966
HIA : 0.002
F20% : 0.003
F30% : 0.052
DISTRIBUTION
PPB : 0.975745
VD : 2.315
BBB Penetration : 0.492
Fu : 0.00970378
METABOLISM
CYP 1A2 inhibitor : 0.989
CYP 1A2 substrate : 0.195
CYP 2C19 inhibitor : 0.962
CYP 2C19 substrate : 0.135
CYP 2C9 inhibitor : 0.701
CYP 2C9 substrate : 0.91
CYP 2D6 inhibitor : 0.962
CYP 2D6 substrate : 0.909
CYP 3A4 inhibitor : 0.642
CYP 3A4 substrate : 0.081
|
|
MEDICINAL CHEMISTRY
QED : 0.627
SAscore : 2.702
Fsp : 0.176
MCE-18 : 52.9
NPscore : 1.198
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.075
H-HT : 0.526
DILI : 0.901
AMES Toxicity : 0.886
Rat Oral Acute Toxicity : 0.034
FDAMDD : 0.914
Skin Sensitization : 0.947
Carcinogencity : 0.942
Eye Corrosion : 0.008
Eye Irritation : 0.648
Respiratory Toxicity : 0.901
Bioconcentration Factor : 2.717
IGC50 : 4.37
LC50FM : 4.784
LC50DM : 5.888
NR-AR : 0.005
NR-AR-LBD: 0.878
NR-AhR : 0.994
NR-Aromatase : 0.043
NR-ER : 0.797
NR-ER-LBD : 0.564
NR-PPAR-gamma : 0.728
SR-ARE : 0.938
SR-ATAD5 : 0.928
SR-HSE : 0.845
SR-MMP : 0.941
SR-p53 : 0.98
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 3
EXCRETION
CL : 12.394
t1/2 : 0.168
|