Canonical Smiles : CN1CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)OC)O
Inchi Key : AKXOIHNFHOEPHN-CQSZACIVSA-N
IUPAC : (6aR)-1-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-ol
Pubchem ID : 197017
Smiles : COc1c(O)cc2c3c1-c1ccccc1CC3N(C)CC2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 281.14
Volume : 298.417
Density : 0.942
nHA : 3
nHD : 1
nRot : 1
nRing : 4
Max Ring : 16
nHet: 3
fChar : 0
nRig : 20
Flexibility : 0.05
Stereo Centers : 1
TPSA : 32.7
logS : -1.714
logP: 2.914
logD7.4 : 2.902
ABSORPTION
Caco-2 Permeability : -4.562
MDCK Permeability : 0.0000210063
Pgp-inhibitor : 0.032
Pgp-substrate : 0.092
HIA : 0.004
F20% : 0.013
F30% : 0.039
DISTRIBUTION
PPB : 0.849991
VD : 2.185
BBB Penetration : 0.997
Fu : 0.100538
METABOLISM
CYP 1A2 inhibitor : 0.8
CYP 1A2 substrate : 0.934
CYP 2C19 inhibitor : 0.073
CYP 2C19 substrate : 0.921
CYP 2C9 inhibitor : 0.015
CYP 2C9 substrate : 0.59
CYP 2D6 inhibitor : 0.76
CYP 2D6 substrate : 0.919
CYP 3A4 inhibitor : 0.068
CYP 3A4 substrate : 0.896
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MEDICINAL CHEMISTRY
QED : 0.871
SAscore : 2.947
Fsp : 0.333
MCE-18 : 70
NPscore : 1.627
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.732
H-HT : 0.162
DILI : 0.123
AMES Toxicity : 0.773
Rat Oral Acute Toxicity : 0.763
FDAMDD : 0.906
Skin Sensitization : 0.589
Carcinogencity : 0.054
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.785
Bioconcentration Factor : 1.792
IGC50 : 4.247
LC50FM : 5.767
LC50DM : 6.354
NR-AR : 0.133
NR-AR-LBD: 0.114
NR-AhR : 0.892
NR-Aromatase : 0.015
NR-ER : 0.211
NR-ER-LBD : 0.016
NR-PPAR-gamma : 0.028
SR-ARE : 0.47
SR-ATAD5 : 0.012
SR-HSE : 0.254
SR-MMP : 0.489
SR-p53 : 0.581
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 10.647
t1/2 : 0.387
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