Canonical Smiles : Ccccccccco
Inchi Key : Zwruinpwmlaqrd-Uhfffaoysa-N
IUPAC : Nonan-1-Ol
Pubchem ID : 8914
Smiles : CCCCCCCCCO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 144.15
Volume : 173.011
Density : 0.833
nHA : 1
nHD : 1
nRot : 7
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 20.23
logS : -2.845
logP: 3.463
logD7.4 : 2.743
ABSORPTION
Caco-2 Permeability : -4.312
MDCK Permeability : 0.0000238971
Pgp-inhibitor : 0.001
Pgp-substrate : 0.024
HIA : 0.003
F20% : 0.26
F30% : 0.967
DISTRIBUTION
PPB : 0.865994
VD : 1.164
BBB Penetration : 0.974
Fu : 0.164055
METABOLISM
CYP 1A2 inhibitor : 0.894
CYP 1A2 substrate : 0.515
CYP 2C19 inhibitor : 0.263
CYP 2C19 substrate : 0.12
CYP 2C9 inhibitor : 0.216
CYP 2C9 substrate : 0.764
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.094
CYP 3A4 inhibitor : 0.03
CYP 3A4 substrate : 0.093
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MEDICINAL CHEMISTRY
QED : 0.545
SAscore : 1.585
Fsp : 1
MCE-18 : 0
NPscore : 0.751
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.074
H-HT : 0.018
DILI : 0.037
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.06
FDAMDD : 0.012
Skin Sensitization : 0.89
Carcinogencity : 0.089
Eye Corrosion : 0.99
Eye Irritation : 0.981
Respiratory Toxicity : 0.237
Bioconcentration Factor : 1.253
IGC50 : 4.334
LC50FM : 3.961
LC50DM : 3.524
NR-AR : 0.011
NR-AR-LBD: 0.002
NR-AhR : 0.006
NR-Aromatase : 0.02
NR-ER : 0.247
NR-ER-LBD : 0.014
NR-PPAR-gamma : 0.015
SR-ARE : 0.045
SR-ATAD5 : 0.004
SR-HSE : 0.38
SR-MMP : 0.032
SR-p53 : 0.022
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 : 8.46
t1/2 : 0.586
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