Canonical Smiles : C[N+](=C1C=CC2=NC3=C(C=CC4=CC=CC=C43)OC2=C1)C
Inchi Key : BZAQMGZYZWMMRU-UHFFFAOYSA-N
IUPAC : benzo[a]phenoxazin-9-ylidene(dimethyl)azanium
Pubchem ID : 81507
Smiles : C[N+](C)=c1ccc2nc3c(ccc4ccccc43)oc-2c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 275.12
Volume : 294.032
Density : 0.936
nHA : 3
nHD : 0
nRot : 0
nRing : 4
Max Ring : 18
nHet: 3
fChar : 1
nRig : 22
Flexibility : 0
Stereo Centers : 0
TPSA : 29.04
logS : -5.094
logP: 3.839
logD7.4 : 2.945
ABSORPTION
Caco-2 Permeability : -4.773
MDCK Permeability : 0.0000191028
Pgp-inhibitor : 0.687
Pgp-substrate : 0.999
HIA : 0.009
F20% : 0.101
F30% : 0.948
DISTRIBUTION
PPB : 0.893192
VD : 1.229
BBB Penetration : 0.965
Fu : 0.0854497
METABOLISM
CYP 1A2 inhibitor : 0.986
CYP 1A2 substrate : 0.937
CYP 2C19 inhibitor : 0.592
CYP 2C19 substrate : 0.373
CYP 2C9 inhibitor : 0.227
CYP 2C9 substrate : 0.333
CYP 2D6 inhibitor : 0.955
CYP 2D6 substrate : 0.921
CYP 3A4 inhibitor : 0.632
CYP 3A4 substrate : 0.238
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MEDICINAL CHEMISTRY
QED : 0.28
SAscore : 2.582
Fsp : 0.111
MCE-18 : 20
NPscore : -0.46
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.473
H-HT : 0.37
DILI : 0.91
AMES Toxicity : 0.821
Rat Oral Acute Toxicity : 0.538
FDAMDD : 0.137
Skin Sensitization : 0.065
Carcinogencity : 0.739
Eye Corrosion : 0.005
Eye Irritation : 0.96
Respiratory Toxicity : 0.283
Bioconcentration Factor : 2.966
IGC50 : 4.785
LC50FM : 6.014
LC50DM : 5.834
NR-AR : 0.109
NR-AR-LBD: 0.967
NR-AhR : 0.808
NR-Aromatase : 0.858
NR-ER : 0.96
NR-ER-LBD : 0.913
NR-PPAR-gamma : 0.958
SR-ARE : 0.969
SR-ATAD5 : 0.899
SR-HSE : 0.859
SR-MMP : 0.898
SR-p53 : 0.9
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 4
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 5.996
t1/2 : 0.195
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