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Details of : Hexadecane (CAS) n-Hexadecane
Canonical Smiles : CCCCCCCCCCCCCCCC
Inchi Key : DCAYPVUWAIABOU-UHFFFAOYSA-N
IUPAC : hexadecane
Pubchem ID : 11006
Smiles : CCCCCCCCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 226.27
Volume : 285.292
Density : 0.793
nHA : 0
nHD : 0
nRot : 13
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 0
logS : -7.084
logP: 8.415
logD7.4 : 4.64
ABSORPTION
Caco-2 Permeability : -4.767
MDCK Permeability : 0.00000863648
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.002
F20% : 0.347
F30% : 0.998
DISTRIBUTION
PPB : 0.983069
VD : 3.848
BBB Penetration : 0.112
Fu : 0.0158365
METABOLISM
CYP 1A2 inhibitor : 0.307
CYP 1A2 substrate : 0.192
CYP 2C19 inhibitor : 0.393
CYP 2C19 substrate : 0.075
CYP 2C9 inhibitor : 0.108
CYP 2C9 substrate : 0.946
CYP 2D6 inhibitor : 0.247
CYP 2D6 substrate : 0.059
CYP 3A4 inhibitor : 0.194
CYP 3A4 substrate : 0.047
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MEDICINAL CHEMISTRY
QED : 0.315
SAscore : 1.095
Fsp : 1
MCE-18 : 0
NPscore : 0.153
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 : 0.233
H-HT : 0.008
DILI : 0.242
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.035
FDAMDD : 0.03
Skin Sensitization : 0.951
Carcinogencity : 0.036
Eye Corrosion : 0.995
Eye Irritation : 0.939
Respiratory Toxicity : 0.51
Bioconcentration Factor : 2.158
IGC50 : 5.635
LC50FM : 6.275
LC50DM : 5.576
NR-AR : 0.058
NR-AR-LBD: 0.002
NR-AhR : 0.007
NR-Aromatase : 0.036
NR-ER : 0.36
NR-ER-LBD : 0.082
NR-PPAR-gamma : 0.095
SR-ARE : 0.087
SR-ATAD5 : 0.007
SR-HSE : 0.173
SR-MMP : 0.036
SR-p53 : 0.01
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 : 4.564
t1/2 : 0.069
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