Canonical Smiles : CC1C2CCC(N1)CCCCCCCC(=O)OC3CCC(CCCCCCCC(=O)O2)N=C3C
Inchi Key : KGQYREIAHMZYSA-UHFFFAOYSA-N
IUPAC : 13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.211,14]triacont-12-ene-3,16-dione
Pubchem ID : 131750991
Smiles : CC1=NC2CCCCCCCC(=O)OC3CCC(CCCCCCCC(=O)OC1CC2)NC3C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 476.36
Volume : 516.42
Density : 0.922
nHA : 6
nHD : 1
nRot : 0
nRing : 6
Max Ring : 0
nHet: 6
fChar : 0
nRig : 34
Flexibility : 0
Stereo Centers : 5
TPSA : 76.99
logS : -5.509
logP: 5.167
logD7.4 : 4.21
ABSORPTION
Caco-2 Permeability : -4.854
MDCK Permeability : 0.0000384063
Pgp-inhibitor : 0.324
Pgp-substrate : 0.38
HIA : 0.168
F20% : 0.5
F30% : 0.996
DISTRIBUTION
PPB : 0.94991
VD : 0.971
BBB Penetration : 0.021
Fu : 0.0267006
METABOLISM
CYP 1A2 inhibitor : 0.049
CYP 1A2 substrate : 0.474
CYP 2C19 inhibitor : 0.234
CYP 2C19 substrate : 0.086
CYP 2C9 inhibitor : 0.119
CYP 2C9 substrate : 0.402
CYP 2D6 inhibitor : 0.962
CYP 2D6 substrate : 0.876
CYP 3A4 inhibitor : 0.921
CYP 3A4 substrate : 0.4
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MEDICINAL CHEMISTRY
QED : 0.431
SAscore : 5.935
Fsp : 0.893
MCE-18 : 48.755
NPscore : 1.022
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.81
H-HT : 0.821
DILI : 0.676
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.027
FDAMDD : 0.9
Skin Sensitization : 0.944
Carcinogencity : 0.046
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.933
Bioconcentration Factor : 0.996
IGC50 : 5.283
LC50FM : 3.412
LC50DM : 5.622
NR-AR : 0.587
NR-AR-LBD: 0.005
NR-AhR : 0.002
NR-Aromatase : 0.867
NR-ER : 0.212
NR-ER-LBD : 0.152
NR-PPAR-gamma : 0.141
SR-ARE : 0.281
SR-ATAD5 : 0.004
SR-HSE : 0.085
SR-MMP : 0.29
SR-p53 : 0.037
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 2.708
t1/2 : 0.157
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