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Details of : 6-hydroxy-4-methoxy-1-vinyl-β-carboline
Canonical Smiles : OC=1C=C2C=3C(=CN=C(C3NC2=CC1)C=C)OC
Inchi Key : JSACRWWPUMHRCQ-UHFFFAOYSA-N
IUPAC :
Pubchem ID :
Smiles : C=Cc1ncc(OC)c2c1[nH]c1ccc(O)cc12
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 240.09
Volume : 246.15
Density : 0.975
nHA : 4
nHD : 2
nRot : 2
nRing : 3
Max Ring : 13
nHet: 4
fChar : 0
nRig : 16
Flexibility : 0.125
Stereo Centers : 0
TPSA : 58.14
logS : -3.476
logP: 2.551
logD7.4 : 2.474
ABSORPTION
Caco-2 Permeability : -4.976
MDCK Permeability : 0.0000128495
Pgp-inhibitor : 0.002
Pgp-substrate : 0.001
HIA : 0.007
F20% : 0.03
F30% : 0.535
DISTRIBUTION
PPB : 0.924366
VD : 0.938
BBB Penetration : 0.122
Fu : 0.095019
METABOLISM
CYP 1A2 inhibitor : 0.993
CYP 1A2 substrate : 0.942
CYP 2C19 inhibitor : 0.354
CYP 2C19 substrate : 0.137
CYP 2C9 inhibitor : 0.615
CYP 2C9 substrate : 0.944
CYP 2D6 inhibitor : 0.799
CYP 2D6 substrate : 0.908
CYP 3A4 inhibitor : 0.601
CYP 3A4 substrate : 0.294
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MEDICINAL CHEMISTRY
QED : 0.723
SAscore : 2.797
Fsp : 0.071
MCE-18 : 16
NPscore : 1.325
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.036
H-HT : 0.758
DILI : 0.944
AMES Toxicity : 0.488
Rat Oral Acute Toxicity : 0.97
FDAMDD : 0.845
Skin Sensitization : 0.738
Carcinogencity : 0.86
Eye Corrosion : 0.244
Eye Irritation : 0.969
Respiratory Toxicity : 0.98
Bioconcentration Factor : 0.989
IGC50 : 4.219
LC50FM : 4.623
LC50DM : 5.515
NR-AR : 0.005
NR-AR-LBD: 0.544
NR-AhR : 0.987
NR-Aromatase : 0.779
NR-ER : 0.624
NR-ER-LBD : 0.735
NR-PPAR-gamma : 0.946
SR-ARE : 0.938
SR-ATAD5 : 0.824
SR-HSE : 0.824
SR-MMP : 0.91
SR-p53 : 0.951
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 : 4
EXCRETION
CL : 9.442
t1/2 : 0.724
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