Canonical Smiles : CCCCCCCCCCO
Inchi Key : MWKFXSUHUHTGQN-UHFFFAOYSA-N
IUPAC : decan-1-ol
Pubchem ID : 8174
Smiles : CCCCCCCCCCO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 158.17
Volume : 190.307
Density : 0.831
nHA : 1
nHD : 1
nRot : 8
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 20.23
logS : -3.391
logP: 3.892
logD7.4 : 3.052
ABSORPTION
Caco-2 Permeability : -4.362
MDCK Permeability : 0.0000233524
Pgp-inhibitor : 0.002
Pgp-substrate : 0.017
HIA : 0.003
F20% : 0.262
F30% : 0.974
DISTRIBUTION
PPB : 0.909407
VD : 1.379
BBB Penetration : 0.948
Fu : 0.0879549
METABOLISM
CYP 1A2 inhibitor : 0.91
CYP 1A2 substrate : 0.413
CYP 2C19 inhibitor : 0.344
CYP 2C19 substrate : 0.087
CYP 2C9 inhibitor : 0.255
CYP 2C9 substrate : 0.827
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.085
CYP 3A4 inhibitor : 0.041
CYP 3A4 substrate : 0.083
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MEDICINAL CHEMISTRY
QED : 0.538
SAscore : 1.6
Fsp : 1
MCE-18 : 0
NPscore : 0.682
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.089
H-HT : 0.017
DILI : 0.038
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.048
FDAMDD : 0.013
Skin Sensitization : 0.916
Carcinogencity : 0.074
Eye Corrosion : 0.99
Eye Irritation : 0.977
Respiratory Toxicity : 0.285
Bioconcentration Factor : 1.534
IGC50 : 4.605
LC50FM : 4.411
LC50DM : 3.682
NR-AR : 0.014
NR-AR-LBD: 0.002
NR-AhR : 0.006
NR-Aromatase : 0.029
NR-ER : 0.273
NR-ER-LBD : 0.016
NR-PPAR-gamma : 0.024
SR-ARE : 0.054
SR-ATAD5 : 0.004
SR-HSE : 0.455
SR-MMP : 0.038
SR-p53 : 0.026
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 : 8.137
t1/2 : 0.502
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