Canonical Smiles : Ccc1Cn2Ccc1Cc2C(C3=C4C=C(C=Cc4=Nc=C3)O)O
Inchi Key : Rasaupyebcyzrs-Bpbojlqbsa-N
IUPAC : 4-[(R)-[(2S,5R)-5-Ethyl-1-Azabicyclo[2.2.2]Octan-2-Yl]-Hydroxymethyl]Quinolin-6-Ol
Pubchem ID : 3034878
Smiles : CCC1CN2CCC1CC2C(O)c1ccnc2ccc(O)cc12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 312.18
Volume : 329.346
Density : 0.948
nHA : 4
nHD : 2
nRot : 3
nRing : 5
Max Ring : 10
nHet: 4
fChar : 0
nRig : 20
Flexibility : 0.15
Stereo Centers : 5
TPSA : 56.59
logS : -3.136
logP: 2.519
logD7.4 : 2.286
ABSORPTION
Caco-2 Permeability : -4.567
MDCK Permeability : 0.00000953104
Pgp-inhibitor : 0.004
Pgp-substrate : 0.115
HIA : 0.038
F20% : 0.942
F30% : 0.174
DISTRIBUTION
PPB : 0.535446
VD : 4.343
BBB Penetration : 0.817
Fu : 0.482016
METABOLISM
CYP 1A2 inhibitor : 0.145
CYP 1A2 substrate : 0.848
CYP 2C19 inhibitor : 0.072
CYP 2C19 substrate : 0.831
CYP 2C9 inhibitor : 0.035
CYP 2C9 substrate : 0.561
CYP 2D6 inhibitor : 0.943
CYP 2D6 substrate : 0.918
CYP 3A4 inhibitor : 0.047
CYP 3A4 substrate : 0.534
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MEDICINAL CHEMISTRY
QED : 0.914
SAscore : 4.491
Fsp : 0.526
MCE-18 : 73.138
NPscore : 0.943
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.543
H-HT : 0.926
DILI : 0.118
AMES Toxicity : 0.051
Rat Oral Acute Toxicity : 0.676
FDAMDD : 0.602
Skin Sensitization : 0.203
Carcinogencity : 0.19
Eye Corrosion : 0.003
Eye Irritation : 0.016
Respiratory Toxicity : 0.968
Bioconcentration Factor : 0.801
IGC50 : 4.031
LC50FM : 4.163
LC50DM : 5.425
NR-AR : 0.025
NR-AR-LBD: 0.003
NR-AhR : 0.729
NR-Aromatase : 0.019
NR-ER : 0.103
NR-ER-LBD : 0.434
NR-PPAR-gamma : 0.002
SR-ARE : 0.082
SR-ATAD5 : 0.008
SR-HSE : 0.826
SR-MMP : 0.563
SR-p53 : 0.628
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 : 13.631
t1/2 : 0.48
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