Canonical Smiles : CCCCCCCCCCCCCCCCCCC
Inchi Key : LQERIDTXQFOHKA-UHFFFAOYSA-N
IUPAC : nonadecane
Pubchem ID : 12401
Smiles : CCCCCCCCCCCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 268.31
Volume : 337.18
Density : 0.796
nHA : 0
nHD : 0
nRot : 16
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 0
logS : -7.327
logP: 9.64
logD7.4 : 4.777
ABSORPTION
Caco-2 Permeability : -4.92
MDCK Permeability : 0.00000671223
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.002
F20% : 0.233
F30% : 0.999
DISTRIBUTION
PPB : 0.984199
VD : 4.189
BBB Penetration : 0.049
Fu : 0.013967
METABOLISM
CYP 1A2 inhibitor : 0.137
CYP 1A2 substrate : 0.173
CYP 2C19 inhibitor : 0.286
CYP 2C19 substrate : 0.064
CYP 2C9 inhibitor : 0.07
CYP 2C9 substrate : 0.956
CYP 2D6 inhibitor : 0.269
CYP 2D6 substrate : 0.043
CYP 3A4 inhibitor : 0.182
CYP 3A4 substrate : 0.034
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MEDICINAL CHEMISTRY
QED : 0.252
SAscore : 1.068
Fsp : 1
MCE-18 : 0
NPscore : 0.129
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 : 0.279
H-HT : 0.006
DILI : 0.309
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.028
FDAMDD : 0.034
Skin Sensitization : 0.96
Carcinogencity : 0.029
Eye Corrosion : 0.995
Eye Irritation : 0.933
Respiratory Toxicity : 0.443
Bioconcentration Factor : 1.803
IGC50 : 5.932
LC50FM : 6.261
LC50DM : 5.884
NR-AR : 0.044
NR-AR-LBD: 0.002
NR-AhR : 0.009
NR-Aromatase : 0.066
NR-ER : 0.361
NR-ER-LBD : 0.112
NR-PPAR-gamma : 0.075
SR-ARE : 0.145
SR-ATAD5 : 0.007
SR-HSE : 0.203
SR-MMP : 0.037
SR-p53 : 0.009
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 : 4.467
t1/2 : 0.04
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