|
Details of : Cinchonic Acid
Canonical Smiles : C1=Cc=C2C(=C1)C(=Cc=N2)C(=O)O
Inchi Key : Vqmsruredgbwkt-Uhfffaoysa-N
IUPAC : Quinoline-4-Carboxylic Acid
Pubchem ID : 10243
Smiles : O=C(O)c1ccnc2ccccc12
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 173.05
Volume : 177.162
Density : 0.977
nHA : 3
nHD : 1
nRot : 1
nRing : 2
Max Ring : 10
nHet: 3
fChar : 0
nRig : 12
Flexibility : 0.083
Stereo Centers : 0
TPSA : 50.19
logS : -2.66
logP: 1.847
logD7.4 : 1.447
ABSORPTION
Caco-2 Permeability : -4.807
MDCK Permeability : 0.0000202721
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.027
F20% : 0.009
F30% : 0.081
DISTRIBUTION
PPB : 0.641445
VD : 0.442
BBB Penetration : 0.355
Fu : 0.232642
METABOLISM
CYP 1A2 inhibitor : 0.114
CYP 1A2 substrate : 0.122
CYP 2C19 inhibitor : 0.042
CYP 2C19 substrate : 0.059
CYP 2C9 inhibitor : 0.069
CYP 2C9 substrate : 0.178
CYP 2D6 inhibitor : 0.012
CYP 2D6 substrate : 0.143
CYP 3A4 inhibitor : 0.02
CYP 3A4 substrate : 0.085
|
|
MEDICINAL CHEMISTRY
QED : 0.716
SAscore : 1.592
Fsp : 0
MCE-18 : 10
NPscore : -0.538
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.139
H-HT : 0.412
DILI : 0.978
AMES Toxicity : 0.017
Rat Oral Acute Toxicity : 0.531
FDAMDD : 0.01
Skin Sensitization : 0.239
Carcinogencity : 0.039
Eye Corrosion : 0.006
Eye Irritation : 0.983
Respiratory Toxicity : 0.955
Bioconcentration Factor : 0.256
IGC50 : 2.671
LC50FM : 2.866
LC50DM : 3.1
NR-AR : 0.211
NR-AR-LBD: 0.004
NR-AhR : 0.642
NR-Aromatase : 0.007
NR-ER : 0.116
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.437
SR-ARE : 0.098
SR-ATAD5 : 0.061
SR-HSE : 0.197
SR-MMP : 0.04
SR-p53 : 0.024
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 : 1
EXCRETION
CL : 1.026
t1/2 : 0.788
|
|