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Details of : 2-Butyn-1-ol
Canonical Smiles : CC#CCO
Inchi Key : NEEDEQSZOUAJMU-UHFFFAOYSA-N
IUPAC : but-2-yn-1-ol
Pubchem ID : 12991
Smiles : CC#CCO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 70.04
Volume : 81.258
Density : 0.862
nHA : 1
nHD : 1
nRot : 0
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 1
Flexibility : 0
Stereo Centers : 0
TPSA : 20.23
logS : 0.176
logP: 0.297
logD7.4 : 0.61
ABSORPTION
Caco-2 Permeability : -4.137
MDCK Permeability : 0.0000294798
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.009
F20% : 0.887
F30% : 0.613
DISTRIBUTION
PPB : 0.480629
VD : 0.685
BBB Penetration : 0.996
Fu : 0.611692
METABOLISM
CYP 1A2 inhibitor : 0.622
CYP 1A2 substrate : 0.345
CYP 2C19 inhibitor : 0.241
CYP 2C19 substrate : 0.816
CYP 2C9 inhibitor : 0.022
CYP 2C9 substrate : 0.565
CYP 2D6 inhibitor : 0.012
CYP 2D6 substrate : 0.382
CYP 3A4 inhibitor : 0.01
CYP 3A4 substrate : 0.246
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MEDICINAL CHEMISTRY
QED : 0.398
SAscore : 3.356
Fsp : 0.5
MCE-18 : 0
NPscore : 1.659
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.005
H-HT : 0.044
DILI : 0.221
AMES Toxicity : 0.174
Rat Oral Acute Toxicity : 0.578
FDAMDD : 0.511
Skin Sensitization : 0.851
Carcinogencity : 0.562
Eye Corrosion : 0.987
Eye Irritation : 0.995
Respiratory Toxicity : 0.656
Bioconcentration Factor : 0.711
IGC50 : 1.956
LC50FM : 3.962
LC50DM : 5.142
NR-AR : 0.007
NR-AR-LBD: 0.003
NR-AhR : 0.029
NR-Aromatase : 0.009
NR-ER : 0.085
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.003
SR-ARE : 0.146
SR-ATAD5 : 0.009
SR-HSE : 0.03
SR-MMP : 0.006
SR-p53 : 0.016
Acute/Aquatic Toxicity Rule : 0
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 : 7.83
t1/2 : 0.886
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