Canonical Smiles : Cn1Ccc2=Cc(=C(C3=C2C1Cc4=C3C(=C(C=C4)Oc)O)Oc)Oc
Inchi Key : Qeldjeknfoqjoy-Zdusscgksa-N
IUPAC : (6As)-1,2,10-Trimethoxy-6-Methyl-5,6,6A,7-Tetrahydro-4H-Dibenzo[De,G]Quinolin-11-Ol
Pubchem ID : 10143
Smiles : COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3
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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 : -2.056
logP: 2.358
logD7.4 : 2.673
ABSORPTION
Caco-2 Permeability : -4.729
MDCK Permeability : 0.0000169106
Pgp-inhibitor : 0.099
Pgp-substrate : 0.643
HIA : 0.004
F20% : 0.006
F30% : 0.059
DISTRIBUTION
PPB : 0.893473
VD : 1.489
BBB Penetration : 0.982
Fu : 0.0965558
METABOLISM
CYP 1A2 inhibitor : 0.161
CYP 1A2 substrate : 0.975
CYP 2C19 inhibitor : 0.064
CYP 2C19 substrate : 0.935
CYP 2C9 inhibitor : 0.009
CYP 2C9 substrate : 0.676
CYP 2D6 inhibitor : 0.092
CYP 2D6 substrate : 0.926
CYP 3A4 inhibitor : 0.086
CYP 3A4 substrate : 0.925
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MEDICINAL CHEMISTRY
QED : 0.929
SAscore : 3.076
Fsp : 0.4
MCE-18 : 75.571
NPscore : 1.472
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 : 0.642
H-HT : 0.167
DILI : 0.271
AMES Toxicity : 0.366
Rat Oral Acute Toxicity : 0.712
FDAMDD : 0.89
Skin Sensitization : 0.312
Carcinogencity : 0.049
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.892
Bioconcentration Factor : 1.648
IGC50 : 4.186
LC50FM : 6.209
LC50DM : 6.98
NR-AR : 0.285
NR-AR-LBD: 0.061
NR-AhR : 0.885
NR-Aromatase : 0.279
NR-ER : 0.129
NR-ER-LBD : 0.03
NR-PPAR-gamma : 0.02
SR-ARE : 0.686
SR-ATAD5 : 0.203
SR-HSE : 0.345
SR-MMP : 0.685
SR-p53 : 0.874
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 : 7.697
t1/2 : 0.404
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