Canonical Smiles : C1Cnc2Cc3=Cc=Cc=C3C4=C2C1=Cc5=C4Oco5
Inchi Key : Vztukbkuwshdfm-Cybmujfwsa-N
IUPAC : (12R)-3,5-Dioxa-11-Azapentacyclo[10.7.1.02,6.08,20.014,19]Icosa-1(20),2(6),7,14,16,18-Hexaene
Pubchem ID : 160597
Smiles : c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 265.11
Volume : 272.564
Density : 0.973
nHA : 3
nHD : 1
nRot : 0
nRing : 5
Max Ring : 19
nHet: 3
fChar : 0
nRig : 24
Flexibility : 0
Stereo Centers : 1
TPSA : 30.49
logS : -2.232
logP: 3.146
logD7.4 : 2.737
ABSORPTION
Caco-2 Permeability : -4.791
MDCK Permeability : 0.0000208474
Pgp-inhibitor : 0.238
Pgp-substrate : 0.428
HIA : 0.002
F20% : 0.003
F30% : 0.005
DISTRIBUTION
PPB : 0.908716
VD : 1.806
BBB Penetration : 0.982
Fu : 0.0505054
METABOLISM
CYP 1A2 inhibitor : 0.92
CYP 1A2 substrate : 0.252
CYP 2C19 inhibitor : 0.697
CYP 2C19 substrate : 0.721
CYP 2C9 inhibitor : 0.017
CYP 2C9 substrate : 0.364
CYP 2D6 inhibitor : 0.967
CYP 2D6 substrate : 0.923
CYP 3A4 inhibitor : 0.701
CYP 3A4 substrate : 0.765
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MEDICINAL CHEMISTRY
QED : 0.794
SAscore : 3.103
Fsp : 0.294
MCE-18 : 79.455
NPscore : 1.733
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.731
H-HT : 0.355
DILI : 0.179
AMES Toxicity : 0.855
Rat Oral Acute Toxicity : 0.729
FDAMDD : 0.932
Skin Sensitization : 0.228
Carcinogencity : 0.582
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.826
Bioconcentration Factor : 2.66
IGC50 : 4.145
LC50FM : 5.788
LC50DM : 6.258
NR-AR : 0.007
NR-AR-LBD: 0.091
NR-AhR : 0.949
NR-Aromatase : 0.069
NR-ER : 0.306
NR-ER-LBD : 0.02
NR-PPAR-gamma : 0.012
SR-ARE : 0.269
SR-ATAD5 : 0.864
SR-HSE : 0.36
SR-MMP : 0.53
SR-p53 : 0.903
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 12.045
t1/2 : 0.115
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