Canonical Smiles : C#C
Inchi Key : HSFWRNGVRCDJHI-UHFFFAOYSA-N
IUPAC : acetylene
Pubchem ID : 6326
Smiles : C#C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 26.02
Volume : 37.876
Density : 0.687
nHA : 0
nHD : 0
nRot : 0
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 1
Flexibility : 0
Stereo Centers : 0
TPSA : 0
logS : -1.633
logP: 1.089
logD7.4 : 0.136
ABSORPTION
Caco-2 Permeability : -4.174
MDCK Permeability : 0.0000799276
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.004
F20% : 0.719
F30% : 0.052
DISTRIBUTION
PPB : 0.512789
VD : 1.197
BBB Penetration : 0.998
Fu : 0.430412
METABOLISM
CYP 1A2 inhibitor : 0.64
CYP 1A2 substrate : 0.903
CYP 2C19 inhibitor : 0.079
CYP 2C19 substrate : 0.629
CYP 2C9 inhibitor : 0.013
CYP 2C9 substrate : 0.764
CYP 2D6 inhibitor : 0.079
CYP 2D6 substrate : 0.631
CYP 3A4 inhibitor : 0.011
CYP 3A4 substrate : 0.227
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MEDICINAL CHEMISTRY
QED : 0.333
SAscore : 4.781
Fsp : 0
MCE-18 : 0
NPscore : -0.094
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 : 0.009
H-HT : 0.079
DILI : 0.044
AMES Toxicity : 0.274
Rat Oral Acute Toxicity : 0.879
FDAMDD : 0.047
Skin Sensitization : 0.897
Carcinogencity : 0.619
Eye Corrosion : 0.986
Eye Irritation : 0.996
Respiratory Toxicity : 0.954
Bioconcentration Factor : 0.748
IGC50 : 2.028
LC50FM : 3.086
LC50DM : 3.713
NR-AR : 0.025
NR-AR-LBD: 0.004
NR-AhR : 0.027
NR-Aromatase : 0.004
NR-ER : 0.126
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.002
SR-ARE : 0.059
SR-ATAD5 : 0.015
SR-HSE : 0.013
SR-MMP : 0.004
SR-p53 : 0.005
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 : 0
EXCRETION
CL : 3.25
t1/2 : 0.794
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