Canonical Smiles : Ccc1=C(C2=[N+](C=C1C)C(Cc3=C2Nc4=Cc=Cc=C34)C(=O)O)C
Inchi Key : Qblwcdaqupvyli-Uhfffaoysa-O
IUPAC : 2-Ethyl-1,3-Dimethyl-7,12-Dihydro-6H-Indolo[2,3-A]Quinolizin-5-Ium-6-Carboxylic Acid
Pubchem ID : 10403730
Smiles : CCc1c(C)c[n+]2c(c1C)-c1[nH]c3ccccc3c1CC2C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 321.16
Volume : 340.051
Density : 0.944
nHA : 4
nHD : 2
nRot : 2
nRing : 4
Max Ring : 17
nHet: 4
fChar : 1
nRig : 21
Flexibility : 0.095
Stereo Centers : 1
TPSA : 56.97
logS : -3.997
logP: 4.466
logD7.4 : 3.348
ABSORPTION
Caco-2 Permeability : -5.26
MDCK Permeability : 0.0000160148
Pgp-inhibitor : 0
Pgp-substrate : 0.999
HIA : 0.019
F20% : 0.447
F30% : 0.995
DISTRIBUTION
PPB : 0.947645
VD : 0.255
BBB Penetration : 0.703
Fu : 0.0278728
METABOLISM
CYP 1A2 inhibitor : 0.248
CYP 1A2 substrate : 0.772
CYP 2C19 inhibitor : 0.029
CYP 2C19 substrate : 0.168
CYP 2C9 inhibitor : 0.007
CYP 2C9 substrate : 0.272
CYP 2D6 inhibitor : 0.171
CYP 2D6 substrate : 0.208
CYP 3A4 inhibitor : 0.016
CYP 3A4 substrate : 0.072
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MEDICINAL CHEMISTRY
QED : 0.71
SAscore : 3.692
Fsp : 0.3
MCE-18 : 72.538
NPscore : 0.465
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.02
H-HT : 0.74
DILI : 0.972
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.351
FDAMDD : 0.341
Skin Sensitization : 0.104
Carcinogencity : 0.035
Eye Corrosion : 0.004
Eye Irritation : 0.06
Respiratory Toxicity : 0.955
Bioconcentration Factor : 0.307
IGC50 : 2.672
LC50FM : 3.763
LC50DM : 5.406
NR-AR : 0.019
NR-AR-LBD: 0.009
NR-AhR : 0.904
NR-Aromatase : 0.911
NR-ER : 0.234
NR-ER-LBD : 0.069
NR-PPAR-gamma : 0.564
SR-ARE : 0.443
SR-ATAD5 : 0.012
SR-HSE : 0.193
SR-MMP : 0.455
SR-p53 : 0.582
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 4.198
t1/2 : 0.771
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