Canonical Smiles : CC=C1CN2CCC1C(C3=C(C2)C4=CC=CC=C4N3)(CO)C(=O)OC
Inchi Key : JZKSIYFJGCTTET-QMBIXULJSA-N
IUPAC : methyl (12R,13S,14Z)-14-ethylidene-12-(hydroxymethyl)-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene-12-carboxylate
Pubchem ID : 101286269
Smiles : CC=C1CN2CCC1C(C3=C(C2)C4=CC=CC=C4N3)(CO)C(=O)OC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 340.18
Volume : 352.796
Density : 0.964
nHA : 5
nHD : 2
nRot : 3
nRing : 5
Max Ring : 0
nHet: 5
fChar : 0
nRig : 22
Flexibility : 0.136
Stereo Centers : 3
TPSA : 65.56
logS : -2.672
logP: 2.844
logD7.4 : 2.975
ABSORPTION
Caco-2 Permeability : -4.935
MDCK Permeability : 0.0000165249
Pgp-inhibitor : 0.011
Pgp-substrate : 0.176
HIA : 0.051
F20% : 0.012
F30% : 0.022
DISTRIBUTION
PPB : 0.830649
VD : 1.395
BBB Penetration : 0.983
Fu : 0.246948
METABOLISM
CYP 1A2 inhibitor : 0.597
CYP 1A2 substrate : 0.629
CYP 2C19 inhibitor : 0.54
CYP 2C19 substrate : 0.802
CYP 2C9 inhibitor : 0.043
CYP 2C9 substrate : 0.58
CYP 2D6 inhibitor : 0.946
CYP 2D6 substrate : 0.877
CYP 3A4 inhibitor : 0.653
CYP 3A4 substrate : 0.786
|
|
MEDICINAL CHEMISTRY
QED : 0.651
SAscore : 4.703
Fsp : 0.45
MCE-18 : 78.517
NPscore : 1.738
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 : 0.041
H-HT : 0.17
DILI : 0.123
AMES Toxicity : 0.179
Rat Oral Acute Toxicity : 0.967
FDAMDD : 0.721
Skin Sensitization : 0.05
Carcinogencity : 0.892
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.975
Bioconcentration Factor : 0.243
IGC50 : 1.901
LC50FM : 3.414
LC50DM : 4.43
NR-AR : 0.007
NR-AR-LBD: 0.052
NR-AhR : 0.777
NR-Aromatase : 0.782
NR-ER : 0.112
NR-ER-LBD : 0.407
NR-PPAR-gamma : 0.007
SR-ARE : 0.271
SR-ATAD5 : 0.245
SR-HSE : 0.331
SR-MMP : 0.134
SR-p53 : 0.763
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 4
Non Genotoxic Carcinogenicity Rule : 2
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 9.871
t1/2 : 0.238
|