Canonical Smiles : CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)O
Inchi Key : LZJRNLRASBVRRX-ZDUSSCGKSA-N
IUPAC : (6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol
Pubchem ID : 10154
Smiles : CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 327.15
Volume : 333.293
Density : 0.982
nHA : 5
nHD : 2
nRot : 2
nRing : 4
Max Ring : 16
nHet: 5
fChar : 0
nRig : 20
Flexibility : 0.1
Stereo Centers : 1
TPSA : 62.16
logS : -1.642
logP: 2.083
logD7.4 : 2.757
ABSORPTION
Caco-2 Permeability : -4.821
MDCK Permeability : 0.0000115779
Pgp-inhibitor : 0.013
Pgp-substrate : 0.369
HIA : 0.008
F20% : 0.033
F30% : 0.061
DISTRIBUTION
PPB : 0.868972
VD : 1.591
BBB Penetration : 0.95
Fu : 0.12852
METABOLISM
CYP 1A2 inhibitor : 0.572
CYP 1A2 substrate : 0.957
CYP 2C19 inhibitor : 0.028
CYP 2C19 substrate : 0.79
CYP 2C9 inhibitor : 0.012
CYP 2C9 substrate : 0.672
CYP 2D6 inhibitor : 0.236
CYP 2D6 substrate : 0.913
CYP 3A4 inhibitor : 0.051
CYP 3A4 substrate : 0.903
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MEDICINAL CHEMISTRY
QED : 0.888
SAscore : 3.182
Fsp : 0.368
MCE-18 : 76.077
NPscore : 1.762
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 : 0.65
H-HT : 0.11
DILI : 0.34
AMES Toxicity : 0.433
Rat Oral Acute Toxicity : 0.382
FDAMDD : 0.919
Skin Sensitization : 0.637
Carcinogencity : 0.035
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.851
Bioconcentration Factor : 1.493
IGC50 : 4.539
LC50FM : 5.663
LC50DM : 6.727
NR-AR : 0.057
NR-AR-LBD: 0.151
NR-AhR : 0.943
NR-Aromatase : 0.044
NR-ER : 0.224
NR-ER-LBD : 0.043
NR-PPAR-gamma : 0.047
SR-ARE : 0.542
SR-ATAD5 : 0.048
SR-HSE : 0.751
SR-MMP : 0.801
SR-p53 : 0.773
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 : 12.205
t1/2 : 0.74
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