Canonical Smiles : CC#CC#CCC1C=CC2(O1)CCCO2
Inchi Key : NJLYCNZOTQCQMC-UHFFFAOYSA-N
IUPAC : 2-hexa-2,4-diynyl-1,6-dioxaspiro[4.4]non-3-ene
Pubchem ID : 91753435
Smiles : CC#CC#CCC1C=CC2(CCCO2)O1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 202.1
Volume : 220.69
Density : 0.916
nHA : 2
nHD : 0
nRot : 1
nRing : 2
Max Ring : 5
nHet: 2
fChar : 0
nRig : 12
Flexibility : 0.083
Stereo Centers : 2
TPSA : 18.46
logS : -2.912
logP: 2.531
logD7.4 : 2.247
ABSORPTION
Caco-2 Permeability : -4.047
MDCK Permeability : 0.0000650066
Pgp-inhibitor : 0.003
Pgp-substrate : 0
HIA : 0.005
F20% : 0.61
F30% : 0.766
DISTRIBUTION
PPB : 0.983428
VD : 2.219
BBB Penetration : 0.188
Fu : 0.0178659
METABOLISM
CYP 1A2 inhibitor : 0.211
CYP 1A2 substrate : 0.811
CYP 2C19 inhibitor : 0.843
CYP 2C19 substrate : 0.865
CYP 2C9 inhibitor : 0.893
CYP 2C9 substrate : 0.337
CYP 2D6 inhibitor : 0.022
CYP 2D6 substrate : 0.626
CYP 3A4 inhibitor : 0.866
CYP 3A4 substrate : 0.432
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MEDICINAL CHEMISTRY
QED : 0.477
SAscore : 5.211
Fsp : 0.538
MCE-18 : 35
NPscore : 2.619
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.003
H-HT : 0.337
DILI : 0.944
AMES Toxicity : 0.701
Rat Oral Acute Toxicity : 0.061
FDAMDD : 0.056
Skin Sensitization : 0.924
Carcinogencity : 0.94
Eye Corrosion : 0.063
Eye Irritation : 0.568
Respiratory Toxicity : 0.769
Bioconcentration Factor : 2.206
IGC50 : 4.41
LC50FM : 5.952
LC50DM : 5.279
NR-AR : 0
NR-AR-LBD: 0.009
NR-AhR : 0.515
NR-Aromatase : 0.933
NR-ER : 0.176
NR-ER-LBD : 0.028
NR-PPAR-gamma : 0.017
SR-ARE : 0.844
SR-ATAD5 : 0.05
SR-HSE : 0.27
SR-MMP : 0.405
SR-p53 : 0.86
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 3
EXCRETION
CL : 14.892
t1/2 : 0.235
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