Canonical Smiles : Ccccccccccccccc
Inchi Key : Ycozipawznqlmr-Uhfffaoysa-N
IUPAC : Pentadecane
Pubchem ID : 12391
Smiles : CCCCCCCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 212.25
Volume : 267.996
Density : 0.792
nHA : 0
nHD : 0
nRot : 12
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 0
logS : -7.003
logP: 7.998
logD7.4 : 4.594
ABSORPTION
Caco-2 Permeability : -4.724
MDCK Permeability : 0.00000949797
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.002
F20% : 0.403
F30% : 0.998
DISTRIBUTION
PPB : 0.982702
VD : 3.726
BBB Penetration : 0.152
Fu : 0.016479
METABOLISM
CYP 1A2 inhibitor : 0.413
CYP 1A2 substrate : 0.199
CYP 2C19 inhibitor : 0.436
CYP 2C19 substrate : 0.096
CYP 2C9 inhibitor : 0.127
CYP 2C9 substrate : 0.943
CYP 2D6 inhibitor : 0.212
CYP 2D6 substrate : 0.065
CYP 3A4 inhibitor : 0.195
CYP 3A4 substrate : 0.053
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MEDICINAL CHEMISTRY
QED : 0.343
SAscore : 1.108
Fsp : 1
MCE-18 : 0
NPscore : 0.163
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 : 0.215
H-HT : 0.008
DILI : 0.222
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.038
FDAMDD : 0.029
Skin Sensitization : 0.947
Carcinogencity : 0.038
Eye Corrosion : 0.994
Eye Irritation : 0.943
Respiratory Toxicity : 0.531
Bioconcentration Factor : 2.27
IGC50 : 5.534
LC50FM : 6.15
LC50DM : 5.472
NR-AR : 0.064
NR-AR-LBD: 0.002
NR-AhR : 0.007
NR-Aromatase : 0.029
NR-ER : 0.356
NR-ER-LBD : 0.07
NR-PPAR-gamma : 0.089
SR-ARE : 0.073
SR-ATAD5 : 0.007
SR-HSE : 0.162
SR-MMP : 0.033
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 : 4.637
t1/2 : 0.082
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