Canonical Smiles : CCCCCCO
Inchi Key : ZSIAUFGUXNUGDI-UHFFFAOYSA-N
IUPAC : hexan-1-ol
Pubchem ID : 8103
Smiles : CCCCCCO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 102.1
Volume : 121.123
Density : 0.843
nHA : 1
nHD : 1
nRot : 4
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 20.23
logS : -1.333
logP: 1.949
logD7.4 : 1.571
ABSORPTION
Caco-2 Permeability : -4.167
MDCK Permeability : 0.0000277348
Pgp-inhibitor : 0
Pgp-substrate : 0.057
HIA : 0.004
F20% : 0.166
F30% : 0.909
DISTRIBUTION
PPB : 0.520816
VD : 0.936
BBB Penetration : 0.991
Fu : 0.576026
METABOLISM
CYP 1A2 inhibitor : 0.646
CYP 1A2 substrate : 0.788
CYP 2C19 inhibitor : 0.077
CYP 2C19 substrate : 0.371
CYP 2C9 inhibitor : 0.043
CYP 2C9 substrate : 0.506
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.123
CYP 3A4 inhibitor : 0.013
CYP 3A4 substrate : 0.129
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MEDICINAL CHEMISTRY
QED : 0.534
SAscore : 1.562
Fsp : 1
MCE-18 : 0
NPscore : 1.072
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 : 0.039
H-HT : 0.023
DILI : 0.037
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.119
FDAMDD : 0.013
Skin Sensitization : 0.632
Carcinogencity : 0.244
Eye Corrosion : 0.987
Eye Irritation : 0.991
Respiratory Toxicity : 0.075
Bioconcentration Factor : 0.717
IGC50 : 2.991
LC50FM : 2.844
LC50DM : 2.759
NR-AR : 0.007
NR-AR-LBD: 0.003
NR-AhR : 0.008
NR-Aromatase : 0.009
NR-ER : 0.146
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.004
SR-ARE : 0.028
SR-ATAD5 : 0.004
SR-HSE : 0.107
SR-MMP : 0.015
SR-p53 : 0.011
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 : 8.907
t1/2 : 0.765
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