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Details of : Hydrogen Cyanide
Canonical Smiles : C#N
Inchi Key : LELOWRISYMNNSU-UHFFFAOYSA-N
IUPAC : formonitrile
Pubchem ID : 768
Smiles : C#N
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 27.01
Volume : 31.576
Density : 0.855
nHA : 1
nHD : 0
nRot : 0
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 1
Flexibility : 0
Stereo Centers : 0
TPSA : 23.79
logS : 0.867
logP: -0.334
logD7.4 : 0.021
ABSORPTION
Caco-2 Permeability : -4.406
MDCK Permeability : 0.0000684062
Pgp-inhibitor : 0
Pgp-substrate : 0.006
HIA : 0.005
F20% : 0.016
F30% : 0.007
DISTRIBUTION
PPB : 0.142825
VD : 0.871
BBB Penetration : 0.942
Fu : 0.838564
METABOLISM
CYP 1A2 inhibitor : 0.425
CYP 1A2 substrate : 0.854
CYP 2C19 inhibitor : 0.035
CYP 2C19 substrate : 0.094
CYP 2C9 inhibitor : 0.005
CYP 2C9 substrate : 0.583
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.164
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.197
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MEDICINAL CHEMISTRY
QED : 0.37
SAscore : 4.026
Fsp : 0
MCE-18 : 0
NPscore : -0.645
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 : 0.013
H-HT : 0.201
DILI : 0.256
AMES Toxicity : 0.166
Rat Oral Acute Toxicity : 0.98
FDAMDD : 0.029
Skin Sensitization : 0.622
Carcinogencity : 0.85
Eye Corrosion : 0.992
Eye Irritation : 0.997
Respiratory Toxicity : 0.982
Bioconcentration Factor : 0.39
IGC50 : 1.48
LC50FM : 2.404
LC50DM : 1.977
NR-AR : 0.025
NR-AR-LBD: 0.01
NR-AhR : 0.015
NR-Aromatase : 0.006
NR-ER : 0.07
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.003
SR-ARE : 0.019
SR-ATAD5 : 0.014
SR-HSE : 0.016
SR-MMP : 0.005
SR-p53 : 0.008
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 : 0
EXCRETION
CL : 6.791
t1/2 : 0.873
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