Canonical Smiles : Coc1=C(C2=C3C(Cc4=Cc=Cc=C42)Nccc3=C1)Oc
Inchi Key : Qqkahdmmpbqdac-Aweznqclsa-N
IUPAC : (6As)-1,2-Dimethoxy-5,6,6A,7-Tetrahydro-4H-Dibenzo[De,G]Quinoli
Pubchem ID : 41169
Smiles : COc1cc2c3c(c1OC)-c1ccccc1CC3NCC2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 281.14
Volume : 298.417
Density : 0.942
nHA : 3
nHD : 1
nRot : 2
nRing : 4
Max Ring : 16
nHet: 3
fChar : 0
nRig : 20
Flexibility : 0.1
Stereo Centers : 1
TPSA : 30.49
logS : -1.808
logP: 2.757
logD7.4 : 2.799
ABSORPTION
Caco-2 Permeability : -4.752
MDCK Permeability : 0.0000184504
Pgp-inhibitor : 0.206
Pgp-substrate : 0.955
HIA : 0.003
F20% : 0.002
F30% : 0.006
DISTRIBUTION
PPB : 0.775676
VD : 2.416
BBB Penetration : 0.986
Fu : 0.0907708
METABOLISM
CYP 1A2 inhibitor : 0.632
CYP 1A2 substrate : 0.923
CYP 2C19 inhibitor : 0.225
CYP 2C19 substrate : 0.912
CYP 2C9 inhibitor : 0.009
CYP 2C9 substrate : 0.523
CYP 2D6 inhibitor : 0.758
CYP 2D6 substrate : 0.925
CYP 3A4 inhibitor : 0.097
CYP 3A4 substrate : 0.907
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MEDICINAL CHEMISTRY
QED : 0.917
SAscore : 2.868
Fsp : 0.333
MCE-18 : 66.667
NPscore : 1.432
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.755
H-HT : 0.275
DILI : 0.197
AMES Toxicity : 0.513
Rat Oral Acute Toxicity : 0.863
FDAMDD : 0.907
Skin Sensitization : 0.296
Carcinogencity : 0.039
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.909
Bioconcentration Factor : 2.874
IGC50 : 4.107
LC50FM : 5.961
LC50DM : 6.655
NR-AR : 0.037
NR-AR-LBD: 0.094
NR-AhR : 0.906
NR-Aromatase : 0.514
NR-ER : 0.13
NR-ER-LBD : 0.048
NR-PPAR-gamma : 0.025
SR-ARE : 0.38
SR-ATAD5 : 0.725
SR-HSE : 0.092
SR-MMP : 0.438
SR-p53 : 0.857
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 : 3.29
t1/2 : 0.2
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