Canonical Smiles : C1Ccnc(=O)C=Cc2=Cc(=C(C=C2)O)Oc3=Cc=C(C=C3)C=Cc(=O)Ncccnc1
Inchi Key : Qbkgccszlpztie-Gufpokfqsa-N
IUPAC : (8Z,22E)-4-Hydroxy-2-Oxa-11,16,20-Triazatricyclo[22.2.2.13,7]Nonacosa-1(26),3,5,7(29),8,22,24,27-Octaene-10,21-Dione
Pubchem ID : 6442583
Smiles : O=C1C=Cc2ccc(O)c(c2)Oc2ccc(cc2)C=CC(=O)NCCCNCCCCN1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 435.22
Volume : 457.073
Density : 0.952
nHA : 7
nHD : 4
nRot : 0
nRing : 4
Max Ring : 0
nHet: 7
fChar : 0
nRig : 33
Flexibility : 0
Stereo Centers : 0
TPSA : 99.69
logS : -3.486
logP: 2.525
logD7.4 : 2.619
ABSORPTION
Caco-2 Permeability : -5.676
MDCK Permeability : 0.000018621
Pgp-inhibitor : 0.972
Pgp-substrate : 0.997
HIA : 0.402
F20% : 0.895
F30% : 0.989
DISTRIBUTION
PPB : 0.885524
VD : 2.045
BBB Penetration : 0.273
Fu : 0.106767
METABOLISM
CYP 1A2 inhibitor : 0.197
CYP 1A2 substrate : 0.118
CYP 2C19 inhibitor : 0.19
CYP 2C19 substrate : 0.104
CYP 2C9 inhibitor : 0.135
CYP 2C9 substrate : 0.585
CYP 2D6 inhibitor : 0.322
CYP 2D6 substrate : 0.887
CYP 3A4 inhibitor : 0.086
CYP 3A4 substrate : 0.257
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MEDICINAL CHEMISTRY
QED : 0.509
SAscore : 4.915
Fsp : 0.28
MCE-18 : 39
NPscore : 1.752
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.636
H-HT : 0.243
DILI : 0.057
AMES Toxicity : 0.948
Rat Oral Acute Toxicity : 0.788
FDAMDD : 0.283
Skin Sensitization : 0.96
Carcinogencity : 0.06
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.94
Bioconcentration Factor : 0.312
IGC50 : 3.999
LC50FM : 5.213
LC50DM : 4.668
NR-AR : 0.026
NR-AR-LBD: 0.011
NR-AhR : 0.52
NR-Aromatase : 0.724
NR-ER : 0.6
NR-ER-LBD : 0.013
NR-PPAR-gamma : 0.016
SR-ARE : 0.905
SR-ATAD5 : 0.878
SR-HSE : 0.896
SR-MMP : 0.581
SR-p53 : 0.863
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 2
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 5.937
t1/2 : 0.731
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