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Details of : 4-methoxy-1-vinyl-β-carboline
Canonical Smiles : COC1=CN=C(C=2NC3=CC=CC=C3C12)C=C
Inchi Key : HJVIUZHNRJYUTG-UHFFFAOYSA-N
IUPAC :
Pubchem ID :
Smiles : C=Cc1ncc(OC)c2c1[nH]c1ccccc12
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 224.09
Volume : 237.359
Density : 0.944
nHA : 3
nHD : 1
nRot : 2
nRing : 3
Max Ring : 13
nHet: 3
fChar : 0
nRig : 16
Flexibility : 0.125
Stereo Centers : 0
TPSA : 37.91
logS : -3.193
logP: 2.985
logD7.4 : 2.903
ABSORPTION
Caco-2 Permeability : -4.938
MDCK Permeability : 0.0000161734
Pgp-inhibitor : 0.028
Pgp-substrate : 0.002
HIA : 0.005
F20% : 0.004
F30% : 0.137
DISTRIBUTION
PPB : 0.908643
VD : 1.116
BBB Penetration : 0.894
Fu : 0.0715381
METABOLISM
CYP 1A2 inhibitor : 0.994
CYP 1A2 substrate : 0.956
CYP 2C19 inhibitor : 0.594
CYP 2C19 substrate : 0.632
CYP 2C9 inhibitor : 0.686
CYP 2C9 substrate : 0.929
CYP 2D6 inhibitor : 0.781
CYP 2D6 substrate : 0.901
CYP 3A4 inhibitor : 0.598
CYP 3A4 substrate : 0.484
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MEDICINAL CHEMISTRY
QED : 0.724
SAscore : 2.592
Fsp : 0.071
MCE-18 : 15
NPscore : 0.954
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.032
H-HT : 0.748
DILI : 0.945
AMES Toxicity : 0.316
Rat Oral Acute Toxicity : 0.974
FDAMDD : 0.543
Skin Sensitization : 0.897
Carcinogencity : 0.864
Eye Corrosion : 0.385
Eye Irritation : 0.977
Respiratory Toxicity : 0.985
Bioconcentration Factor : 1.743
IGC50 : 3.701
LC50FM : 4.555
LC50DM : 5.531
NR-AR : 0.005
NR-AR-LBD: 0.331
NR-AhR : 0.981
NR-Aromatase : 0.777
NR-ER : 0.114
NR-ER-LBD : 0.308
NR-PPAR-gamma : 0.955
SR-ARE : 0.903
SR-ATAD5 : 0.757
SR-HSE : 0.76
SR-MMP : 0.753
SR-p53 : 0.926
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 6.196
t1/2 : 0.475
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