Canonical Smiles : CCCCCCCCCCC#CCCCCCCCC
Inchi Key : ARULVMGJDAAVBD-UHFFFAOYSA-N
IUPAC : icos-9-yne
Pubchem ID : 557019
Smiles : CCCCCCCCC#CCCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 278.3
Volume : 349.203
Density : 0.797
nHA : 0
nHD : 0
nRot : 14
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 1
Flexibility : 14
Stereo Centers : 0
TPSA : 0
logS : -7.175
logP: 8.656
logD7.4 : 4.801
ABSORPTION
Caco-2 Permeability : -4.855
MDCK Permeability : 0.00000575054
Pgp-inhibitor : 0.002
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.965
F30% : 1
DISTRIBUTION
PPB : 0.980299
VD : 3.39
BBB Penetration : 0.154
Fu : 0.00720671
METABOLISM
CYP 1A2 inhibitor : 0.204
CYP 1A2 substrate : 0.179
CYP 2C19 inhibitor : 0.446
CYP 2C19 substrate : 0.069
CYP 2C9 inhibitor : 0.116
CYP 2C9 substrate : 0.974
CYP 2D6 inhibitor : 0.235
CYP 2D6 substrate : 0.051
CYP 3A4 inhibitor : 0.265
CYP 3A4 substrate : 0.044
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MEDICINAL CHEMISTRY
QED : 0.231
SAscore : 1.904
Fsp : 0.9
MCE-18 : 0
NPscore : 0.433
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.238
H-HT : 0.011
DILI : 0.186
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.021
FDAMDD : 0.234
Skin Sensitization : 0.966
Carcinogencity : 0.042
Eye Corrosion : 0.994
Eye Irritation : 0.932
Respiratory Toxicity : 0.286
Bioconcentration Factor : 1.936
IGC50 : 5.831
LC50FM : 6.084
LC50DM : 6.169
NR-AR : 0.02
NR-AR-LBD: 0.003
NR-AhR : 0.019
NR-Aromatase : 0.13
NR-ER : 0.362
NR-ER-LBD : 0.083
NR-PPAR-gamma : 0.065
SR-ARE : 0.497
SR-ATAD5 : 0.012
SR-HSE : 0.434
SR-MMP : 0.08
SR-p53 : 0.016
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 5.117
t1/2 : 0.069
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