Canonical Smiles : CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)OC
Inchi Key : ZFLRVRLYWHNAEC-AWEZNQCLSA-N
IUPAC : (6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol
Pubchem ID : 16573
Smiles : COc1cc2c(cc1O)CC1c3c(cc(OC)c(OC)c3-2)CCN1C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 341.16
Volume : 350.589
Density : 0.973
nHA : 5
nHD : 1
nRot : 3
nRing : 4
Max Ring : 16
nHet: 5
fChar : 0
nRig : 20
Flexibility : 0.15
Stereo Centers : 1
TPSA : 51.16
logS : -1.973
logP: 2.396
logD7.4 : 2.888
ABSORPTION
Caco-2 Permeability : -4.726
MDCK Permeability : 0.0000161022
Pgp-inhibitor : 0.072
Pgp-substrate : 0.641
HIA : 0.004
F20% : 0.016
F30% : 0.369
DISTRIBUTION
PPB : 0.809602
VD : 1.712
BBB Penetration : 0.98
Fu : 0.14478
METABOLISM
CYP 1A2 inhibitor : 0.273
CYP 1A2 substrate : 0.973
CYP 2C19 inhibitor : 0.041
CYP 2C19 substrate : 0.93
CYP 2C9 inhibitor : 0.01
CYP 2C9 substrate : 0.677
CYP 2D6 inhibitor : 0.201
CYP 2D6 substrate : 0.927
CYP 3A4 inhibitor : 0.055
CYP 3A4 substrate : 0.923
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MEDICINAL CHEMISTRY
QED : 0.929
SAscore : 3.046
Fsp : 0.4
MCE-18 : 75.571
NPscore : 1.548
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 : 0.659
H-HT : 0.166
DILI : 0.403
AMES Toxicity : 0.281
Rat Oral Acute Toxicity : 0.492
FDAMDD : 0.91
Skin Sensitization : 0.304
Carcinogencity : 0.032
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.919
Bioconcentration Factor : 2.019
IGC50 : 4.455
LC50FM : 6.005
LC50DM : 6.885
NR-AR : 0.167
NR-AR-LBD: 0.07
NR-AhR : 0.917
NR-Aromatase : 0.259
NR-ER : 0.119
NR-ER-LBD : 0.026
NR-PPAR-gamma : 0.02
SR-ARE : 0.606
SR-ATAD5 : 0.089
SR-HSE : 0.197
SR-MMP : 0.728
SR-p53 : 0.825
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 : 10.146
t1/2 : 0.658
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