Canonical Smiles : CCCCCC(CC)O
Inchi Key : NMRPBPVERJPACX-UHFFFAOYSA-N
IUPAC : octan-3-ol
Pubchem ID : 11527
Smiles : CCCCCC(O)CC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 130.14
Volume : 155.715
Density : 0.836
nHA : 1
nHD : 1
nRot : 5
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 1
TPSA : 20.23
logS : -1.985
logP: 2.833
logD7.4 : 2.479
ABSORPTION
Caco-2 Permeability : -4.25
MDCK Permeability : 0.000028763
Pgp-inhibitor : 0
Pgp-substrate : 0.877
HIA : 0.005
F20% : 0.17
F30% : 0.229
DISTRIBUTION
PPB : 0.664816
VD : 1.226
BBB Penetration : 0.963
Fu : 0.367271
METABOLISM
CYP 1A2 inhibitor : 0.567
CYP 1A2 substrate : 0.908
CYP 2C19 inhibitor : 0.102
CYP 2C19 substrate : 0.768
CYP 2C9 inhibitor : 0.074
CYP 2C9 substrate : 0.616
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.206
CYP 3A4 inhibitor : 0.015
CYP 3A4 substrate : 0.167
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MEDICINAL CHEMISTRY
QED : 0.566
SAscore : 2.345
Fsp : 1
MCE-18 : 1
NPscore : 1.429
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 : 0.027
H-HT : 0.024
DILI : 0.028
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.025
FDAMDD : 0.098
Skin Sensitization : 0.436
Carcinogencity : 0.085
Eye Corrosion : 0.953
Eye Irritation : 0.99
Respiratory Toxicity : 0.327
Bioconcentration Factor : 0.992
IGC50 : 3.35
LC50FM : 2.923
LC50DM : 4.249
NR-AR : 0.023
NR-AR-LBD: 0.002
NR-AhR : 0.004
NR-Aromatase : 0.005
NR-ER : 0.149
NR-ER-LBD : 0.012
NR-PPAR-gamma : 0.042
SR-ARE : 0.026
SR-ATAD5 : 0.004
SR-HSE : 0.02
SR-MMP : 0.058
SR-p53 : 0.007
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 : 11.971
t1/2 : 0.663
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