Canonical Smiles : Cn1Ccc2=Cc(=C(C3=C2C1Cc4=Cc=Cc=C43)Oc)Oc
Inchi Key : Orjvqpihkoarkv-Oahllokosa-N
IUPAC : (6Ar)-1,2-Dimethoxy-6-Methyl-5,6,6A,7-Tetrahydro-4H-Dibenzo[De,G]Quinoline
Pubchem ID : 10146
Smiles : COc1cc2c3c(c1OC)-c1ccccc1CC3N(C)CC2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 295.16
Volume : 315.713
Density : 0.935
nHA : 3
nHD : 0
nRot : 2
nRing : 4
Max Ring : 16
nHet: 3
fChar : 0
nRig : 20
Flexibility : 0.1
Stereo Centers : 1
TPSA : 21.7
logS : -2.491
logP: 3.155
logD7.4 : 3.02
ABSORPTION
Caco-2 Permeability : -4.539
MDCK Permeability : 0.0000244044
Pgp-inhibitor : 0.821
Pgp-substrate : 0.932
HIA : 0.003
F20% : 0.008
F30% : 0.259
DISTRIBUTION
PPB : 0.852606
VD : 2.059
BBB Penetration : 0.994
Fu : 0.0664226
METABOLISM
CYP 1A2 inhibitor : 0.613
CYP 1A2 substrate : 0.958
CYP 2C19 inhibitor : 0.14
CYP 2C19 substrate : 0.962
CYP 2C9 inhibitor : 0.014
CYP 2C9 substrate : 0.668
CYP 2D6 inhibitor : 0.724
CYP 2D6 substrate : 0.931
CYP 3A4 inhibitor : 0.074
CYP 3A4 substrate : 0.922
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MEDICINAL CHEMISTRY
QED : 0.847
SAscore : 2.799
Fsp : 0.368
MCE-18 : 69.462
NPscore : 1.18
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.73
H-HT : 0.192
DILI : 0.176
AMES Toxicity : 0.557
Rat Oral Acute Toxicity : 0.816
FDAMDD : 0.896
Skin Sensitization : 0.215
Carcinogencity : 0.049
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.905
Bioconcentration Factor : 3.006
IGC50 : 4.126
LC50FM : 6.139
LC50DM : 6.655
NR-AR : 0.311
NR-AR-LBD: 0.043
NR-AhR : 0.785
NR-Aromatase : 0.051
NR-ER : 0.114
NR-ER-LBD : 0.016
NR-PPAR-gamma : 0.012
SR-ARE : 0.432
SR-ATAD5 : 0.016
SR-HSE : 0.02
SR-MMP : 0.298
SR-p53 : 0.647
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 7.804
t1/2 : 0.268
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