Canonical Smiles : Cn1Cc2(C3Cc4C5=Nc6=Cc=Cc=C6C52Cc1C3Co4)C=C
Inchi Key : Vtlyemhgpmguot-Fxwnuwcssa-N
IUPAC : (1R,10R,12S,15S,16R,17S)-15-Ethenyl-13-Methyl-19-Oxa-3,13-Diazahexacyclo[14.3.1.02,10.04,9.010,15.012,17]Icosa-2,4,6,8-Tetraene
Pubchem ID : 91895267
Smiles : C=CC12CN(C)C3CC14C(=Nc1ccccc14)C1CC2C3CO1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 306.17
Volume : 320.739
Density : 0.955
nHA : 3
nHD : 0
nRot : 1
nRing : 7
Max Ring : 0
nHet: 3
fChar : 0
nRig : 26
Flexibility : 0.038
Stereo Centers : 6
TPSA : 24.83
logS : -3.703
logP: 2.125
logD7.4 : 2.838
ABSORPTION
Caco-2 Permeability : -4.847
MDCK Permeability : 0.0000284066
Pgp-inhibitor : 0.047
Pgp-substrate : 0.002
HIA : 0.004
F20% : 0.002
F30% : 0.007
DISTRIBUTION
PPB : 0.570544
VD : 2.871
BBB Penetration : 0.993
Fu : 0.411938
METABOLISM
CYP 1A2 inhibitor : 0.039
CYP 1A2 substrate : 0.56
CYP 2C19 inhibitor : 0.03
CYP 2C19 substrate : 0.978
CYP 2C9 inhibitor : 0.027
CYP 2C9 substrate : 0.558
CYP 2D6 inhibitor : 0.837
CYP 2D6 substrate : 0.911
CYP 3A4 inhibitor : 0.706
CYP 3A4 substrate : 0.913
|
|
MEDICINAL CHEMISTRY
QED : 0.745
SAscore : 6.65
Fsp : 0.55
MCE-18 : 148.645
NPscore : 2.565
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 : 0.536
H-HT : 0.265
DILI : 0.12
AMES Toxicity : 0.057
Rat Oral Acute Toxicity : 0.779
FDAMDD : 0.909
Skin Sensitization : 0.1
Carcinogencity : 0.48
Eye Corrosion : 0.003
Eye Irritation : 0.016
Respiratory Toxicity : 0.962
Bioconcentration Factor : 2.771
IGC50 : 4.309
LC50FM : 5.391
LC50DM : 5.25
NR-AR : 0.015
NR-AR-LBD: 0.015
NR-AhR : 0.816
NR-Aromatase : 0.869
NR-ER : 0.142
NR-ER-LBD : 0.305
NR-PPAR-gamma : 0.003
SR-ARE : 0.054
SR-ATAD5 : 0.016
SR-HSE : 0.784
SR-MMP : 0.777
SR-p53 : 0.853
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 4.046
t1/2 : 0.052
|