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Details of : 2-Propylheptanol
Canonical Smiles : Cccccc(Ccc)Co
Inchi Key : Ylqliqiaxyrmdl-Uhfffaoysa-N
IUPAC : 2-Propylheptan-1-Ol
Pubchem ID : 24847
Smiles : CCCCCC(CO)CCC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 158.17
Volume : 190.307
Density : 0.831
nHA : 1
nHD : 1
nRot : 7
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 1
TPSA : 20.23
logS : -3.276
logP: 3.826
logD7.4 : 3.505
ABSORPTION
Caco-2 Permeability : -4.18
MDCK Permeability : 0.0000192511
Pgp-inhibitor : 0.001
Pgp-substrate : 0.004
HIA : 0.003
F20% : 0.113
F30% : 0.554
DISTRIBUTION
PPB : 0.928321
VD : 1.21
BBB Penetration : 0.906
Fu : 0.0656835
METABOLISM
CYP 1A2 inhibitor : 0.85
CYP 1A2 substrate : 0.731
CYP 2C19 inhibitor : 0.199
CYP 2C19 substrate : 0.547
CYP 2C9 inhibitor : 0.205
CYP 2C9 substrate : 0.458
CYP 2D6 inhibitor : 0.094
CYP 2D6 substrate : 0.31
CYP 3A4 inhibitor : 0.068
CYP 3A4 substrate : 0.131
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MEDICINAL CHEMISTRY
QED : 0.565
SAscore : 2.512
Fsp : 1
MCE-18 : 1
NPscore : 1.611
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 : 0.062
H-HT : 0.025
DILI : 0.032
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.028
FDAMDD : 0.027
Skin Sensitization : 0.798
Carcinogencity : 0.052
Eye Corrosion : 0.957
Eye Irritation : 0.987
Respiratory Toxicity : 0.249
Bioconcentration Factor : 1.855
IGC50 : 4.401
LC50FM : 3.949
LC50DM : 3.926
NR-AR : 0.024
NR-AR-LBD: 0.002
NR-AhR : 0.005
NR-Aromatase : 0.008
NR-ER : 0.127
NR-ER-LBD : 0.021
NR-PPAR-gamma : 0.006
SR-ARE : 0.019
SR-ATAD5 : 0.003
SR-HSE : 0.217
SR-MMP : 0.017
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 : 8.328
t1/2 : 0.538
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