Canonical Smiles : COC1=C(C=C2CCNC3C2=C1C4=CC=CC=C4C3)O
Inchi Key : NBDNEUOVIJYCGZ-CYBMUJFWSA-N
IUPAC : (6aR)-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-ol
Pubchem ID : 160875
Smiles : COC1=C(C=C2CCNC3C2=C1C4=CC=CC=C4C3)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 267.13
Volume : 281.121
Density : 0.95
nHA : 3
nHD : 2
nRot : 1
nRing : 4
Max Ring : 16
nHet: 3
fChar : 0
nRig : 20
Flexibility : 0.05
Stereo Centers : 1
TPSA : 41.49
logS : -1.512
logP: 2.419
logD7.4 : 2.608
ABSORPTION
Caco-2 Permeability : -4.922
MDCK Permeability : 0.0000196378
Pgp-inhibitor : 0.005
Pgp-substrate : 0.184
HIA : 0.004
F20% : 0.043
F30% : 0.123
DISTRIBUTION
PPB : 0.710018
VD : 2.284
BBB Penetration : 0.98
Fu : 0.182238
METABOLISM
CYP 1A2 inhibitor : 0.767
CYP 1A2 substrate : 0.805
CYP 2C19 inhibitor : 0.113
CYP 2C19 substrate : 0.759
CYP 2C9 inhibitor : 0.01
CYP 2C9 substrate : 0.475
CYP 2D6 inhibitor : 0.802
CYP 2D6 substrate : 0.909
CYP 3A4 inhibitor : 0.069
CYP 3A4 substrate : 0.778
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MEDICINAL CHEMISTRY
QED : 0.835
SAscore : 3.028
Fsp : 0.294
MCE-18 : 67.273
NPscore : 1.914
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 : 0.781
H-HT : 0.242
DILI : 0.136
AMES Toxicity : 0.771
Rat Oral Acute Toxicity : 0.845
FDAMDD : 0.919
Skin Sensitization : 0.653
Carcinogencity : 0.041
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.833
Bioconcentration Factor : 1.729
IGC50 : 4.21
LC50FM : 5.584
LC50DM : 6.344
NR-AR : 0.015
NR-AR-LBD: 0.299
NR-AhR : 0.926
NR-Aromatase : 0.303
NR-ER : 0.366
NR-ER-LBD : 0.145
NR-PPAR-gamma : 0.21
SR-ARE : 0.511
SR-ATAD5 : 0.751
SR-HSE : 0.559
SR-MMP : 0.686
SR-p53 : 0.828
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 : 4.165
t1/2 : 0.28
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