Canonical Smiles : Cc1C2C[N+]3=C(Cc2C(=Co1)C(=O)Oc)C4=C(C=C3)C5=Cc=Cc=C5N4
Inchi Key : Wytgdnhdozpmiw-Vbnzehgjsa-O
IUPAC : Methyl (15R,16S,20S)-16-Methyl-17-Oxa-3-Aza-13-Azoniapentacyclo[11.8.0.02,10.04,9.015,20]Henicosa-1(13),2(10),4,6,8,11,18-Heptaene-19-Carboxylate
Pubchem ID : 73391
Smiles : COC(=O)C1=COC(C)C2C[n+]3ccc4c([nH]c5ccccc54)c3CC12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 349.15
Volume : 357.581
Density : 0.976
nHA : 5
nHD : 1
nRot : 2
nRing : 5
Max Ring : 21
nHet: 5
fChar : 1
nRig : 26
Flexibility : 0.077
Stereo Centers : 3
TPSA : 55.2
logS : -5.423
logP: 3.758
logD7.4 : 3.34
ABSORPTION
Caco-2 Permeability : -4.984
MDCK Permeability : 0.0000230761
Pgp-inhibitor : 0.001
Pgp-substrate : 0.611
HIA : 0.049
F20% : 0.918
F30% : 0.964
DISTRIBUTION
PPB : 0.869881
VD : 1.467
BBB Penetration : 0.948
Fu : 0.129787
METABOLISM
CYP 1A2 inhibitor : 0.751
CYP 1A2 substrate : 0.92
CYP 2C19 inhibitor : 0.162
CYP 2C19 substrate : 0.449
CYP 2C9 inhibitor : 0.103
CYP 2C9 substrate : 0.067
CYP 2D6 inhibitor : 0.973
CYP 2D6 substrate : 0.668
CYP 3A4 inhibitor : 0.503
CYP 3A4 substrate : 0.869
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MEDICINAL CHEMISTRY
QED : 0.543
SAscore : 4.341
Fsp : 0.333
MCE-18 : 87.286
NPscore : 1.721
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.544
H-HT : 0.476
DILI : 0.133
AMES Toxicity : 0.942
Rat Oral Acute Toxicity : 0.898
FDAMDD : 0.881
Skin Sensitization : 0.409
Carcinogencity : 0.969
Eye Corrosion : 0.003
Eye Irritation : 0.06
Respiratory Toxicity : 0.973
Bioconcentration Factor : 0.823
IGC50 : 3.808
LC50FM : 4.386
LC50DM : 5.843
NR-AR : 0.008
NR-AR-LBD: 0.03
NR-AhR : 0.952
NR-Aromatase : 0.211
NR-ER : 0.097
NR-ER-LBD : 0.562
NR-PPAR-gamma : 0.007
SR-ARE : 0.865
SR-ATAD5 : 0.036
SR-HSE : 0.886
SR-MMP : 0.891
SR-p53 : 0.702
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 4
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 3.638
t1/2 : 0.566
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