Canonical Smiles : CCC12CC(=C3C4(C1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC
Inchi Key : FNGGIPWAZSFKCN-ACRUOGEOSA-N
IUPAC : methyl (1R,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
Pubchem ID : 20485
Smiles : CCC12C=CCN3CCC4(C(=Nc5ccccc54)C(C(=O)OC)C1)C32
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 336.18
Volume : 352.745
Density : 0.953
nHA : 4
nHD : 0
nRot : 3
nRing : 5
Max Ring : 18
nHet: 4
fChar : 0
nRig : 24
Flexibility : 0.125
Stereo Centers : 4
TPSA : 41.9
logS : -3.489
logP: 2.623
logD7.4 : 2.909
ABSORPTION
Caco-2 Permeability : -4.763
MDCK Permeability : 0.0000296202
Pgp-inhibitor : 0.491
Pgp-substrate : 0.1
HIA : 0.005
F20% : 0.153
F30% : 0.12
DISTRIBUTION
PPB : 0.471578
VD : 1.56
BBB Penetration : 0.994
Fu : 0.585766
METABOLISM
CYP 1A2 inhibitor : 0.068
CYP 1A2 substrate : 0.914
CYP 2C19 inhibitor : 0.245
CYP 2C19 substrate : 0.936
CYP 2C9 inhibitor : 0.2
CYP 2C9 substrate : 0.307
CYP 2D6 inhibitor : 0.948
CYP 2D6 substrate : 0.853
CYP 3A4 inhibitor : 0.905
CYP 3A4 substrate : 0.741
|
|
MEDICINAL CHEMISTRY
QED : 0.615
SAscore : 4.934
Fsp : 0.524
MCE-18 : 126
NPscore : 2.099
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 : 0.122
H-HT : 0.282
DILI : 0.052
AMES Toxicity : 0.042
Rat Oral Acute Toxicity : 0.889
FDAMDD : 0.882
Skin Sensitization : 0.047
Carcinogencity : 0.897
Eye Corrosion : 0.003
Eye Irritation : 0.024
Respiratory Toxicity : 0.92
Bioconcentration Factor : 1.176
IGC50 : 3.308
LC50FM : 3.532
LC50DM : 3.766
NR-AR : 0.005
NR-AR-LBD: 0.025
NR-AhR : 0.893
NR-Aromatase : 0.772
NR-ER : 0.094
NR-ER-LBD : 0.055
NR-PPAR-gamma : 0.004
SR-ARE : 0.209
SR-ATAD5 : 0.362
SR-HSE : 0.854
SR-MMP : 0.659
SR-p53 : 0.889
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.066
t1/2 : 0.144
|