Canonical Smiles : Ccn1Cc2(Ccc(C34C2C(C(C31)C5(Cc(C6Cc4C5C6Oc(=O)C7=Cc=C(C=C7)Oc)Oc)O)O)Oc)Coc
Inchi Key : Umenauzjfsiihx-Qxbsojdvsa-N
IUPAC : [(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-11-Ethyl-8,18-Dihydroxy-6,16-Dimethoxy-13-(Methoxymethyl)-11-Azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]Nonadecan-4-Yl] 4-Methoxybenzoate
Pubchem ID : 101939159
Smiles : CCN1CC2(COC)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC(=O)c5ccc(OC)cc5)C(C(O)C23)C14
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 571.31
Volume : 572.906
Density : 0.997
nHA : 9
nHD : 2
nRot : 9
nRing : 7
Max Ring : 6
nHet: 9
fChar : 0
nRig : 31
Flexibility : 0.29
Stereo Centers : 13
TPSA : 106.92
logS : -4.305
logP: 2.25
logD7.4 : 2.631
ABSORPTION
Caco-2 Permeability : -5.146
MDCK Permeability : 0.0000509548
Pgp-inhibitor : 0.998
Pgp-substrate : 0.123
HIA : 0.773
F20% : 0.005
F30% : 0.45
DISTRIBUTION
PPB : 0.294615
VD : 3.104
BBB Penetration : 0.429
Fu : 0.297334
METABOLISM
CYP 1A2 inhibitor : 0.006
CYP 1A2 substrate : 0.86
CYP 2C19 inhibitor : 0.006
CYP 2C19 substrate : 0.88
CYP 2C9 inhibitor : 0.004
CYP 2C9 substrate : 0.062
CYP 2D6 inhibitor : 0.128
CYP 2D6 substrate : 0.839
CYP 3A4 inhibitor : 0.363
CYP 3A4 substrate : 0.579
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MEDICINAL CHEMISTRY
QED : 0.455
SAscore : 6.932
Fsp : 0.781
MCE-18 : 203.789
NPscore : 2.871
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.467
H-HT : 0.311
DILI : 0.041
AMES Toxicity : 0.063
Rat Oral Acute Toxicity : 0.542
FDAMDD : 0.964
Skin Sensitization : 0.015
Carcinogencity : 0.012
Eye Corrosion : 0.003
Eye Irritation : 0.004
Respiratory Toxicity : 0.973
Bioconcentration Factor : 1.835
IGC50 : 4.806
LC50FM : 5.731
LC50DM : 7.148
NR-AR : 0
NR-AR-LBD: 0.007
NR-AhR : 0.001
NR-Aromatase : 0.101
NR-ER : 0.192
NR-ER-LBD : 0.825
NR-PPAR-gamma : 0.001
SR-ARE : 0.056
SR-ATAD5 : 0.159
SR-HSE : 0.036
SR-MMP : 0.777
SR-p53 : 0.723
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 13.62
t1/2 : 0.011
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