Canonical Smiles : CCCCCCCCO
Inchi Key : KBPLFHHGFOOTCA-UHFFFAOYSA-N
IUPAC : octan-1-ol
Pubchem ID : 957
Smiles : CCCCCCCCO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 130.14
Volume : 155.715
Density : 0.836
nHA : 1
nHD : 1
nRot : 6
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 20.23
logS : -2.309
logP: 2.967
logD7.4 : 2.43
ABSORPTION
Caco-2 Permeability : -4.264
MDCK Permeability : 0.0000244679
Pgp-inhibitor : 0.001
Pgp-substrate : 0.033
HIA : 0.004
F20% : 0.261
F30% : 0.956
DISTRIBUTION
PPB : 0.793082
VD : 1.048
BBB Penetration : 0.986
Fu : 0.275926
METABOLISM
CYP 1A2 inhibitor : 0.852
CYP 1A2 substrate : 0.626
CYP 2C19 inhibitor : 0.185
CYP 2C19 substrate : 0.17
CYP 2C9 inhibitor : 0.148
CYP 2C9 substrate : 0.68
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.104
CYP 3A4 inhibitor : 0.022
CYP 3A4 substrate : 0.104
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MEDICINAL CHEMISTRY
QED : 0.547
SAscore : 1.573
Fsp : 1
MCE-18 : 0
NPscore : 0.834
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 : 0.06
H-HT : 0.02
DILI : 0.036
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.077
FDAMDD : 0.013
Skin Sensitization : 0.844
Carcinogencity : 0.124
Eye Corrosion : 0.989
Eye Irritation : 0.985
Respiratory Toxicity : 0.177
Bioconcentration Factor : 1
IGC50 : 3.949
LC50FM : 3.526
LC50DM : 3.333
NR-AR : 0.01
NR-AR-LBD: 0.002
NR-AhR : 0.006
NR-Aromatase : 0.014
NR-ER : 0.205
NR-ER-LBD : 0.012
NR-PPAR-gamma : 0.009
SR-ARE : 0.038
SR-ATAD5 : 0.004
SR-HSE : 0.293
SR-MMP : 0.026
SR-p53 : 0.018
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 : 8.609
t1/2 : 0.656
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