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Details of : 1-Pentadecanol
Canonical Smiles : Ccccccccccccccco
Inchi Key : Reiuxolghvxaeo-Uhfffaoysa-N
IUPAC : Pentadecan-1-Ol
Pubchem ID : 12397
Smiles : CCCCCCCCCCCCCCCO
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 228.25
Volume : 276.786
Density : 0.825
nHA : 1
nHD : 1
nRot : 13
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 20.23
logS : -6.236
logP: 6.298
logD7.4 : 3.9
ABSORPTION
Caco-2 Permeability : -4.674
MDCK Permeability : 0.0000167454
Pgp-inhibitor : 0.002
Pgp-substrate : 0.003
HIA : 0.004
F20% : 0.174
F30% : 0.991
DISTRIBUTION
PPB : 0.97361
VD : 2.52
BBB Penetration : 0.218
Fu : 0.0171928
METABOLISM
CYP 1A2 inhibitor : 0.547
CYP 1A2 substrate : 0.2
CYP 2C19 inhibitor : 0.393
CYP 2C19 substrate : 0.058
CYP 2C9 inhibitor : 0.157
CYP 2C9 substrate : 0.933
CYP 2D6 inhibitor : 0.021
CYP 2D6 substrate : 0.053
CYP 3A4 inhibitor : 0.155
CYP 3A4 substrate : 0.048
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MEDICINAL CHEMISTRY
QED : 0.436
SAscore : 1.555
Fsp : 1
MCE-18 : 0
NPscore : 0.469
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.199
H-HT : 0.012
DILI : 0.051
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.024
FDAMDD : 0.013
Skin Sensitization : 0.95
Carcinogencity : 0.048
Eye Corrosion : 0.993
Eye Irritation : 0.942
Respiratory Toxicity : 0.501
Bioconcentration Factor : 2.471
IGC50 : 5.345
LC50FM : 5.812
LC50DM : 4.444
NR-AR : 0.026
NR-AR-LBD: 0.002
NR-AhR : 0.007
NR-Aromatase : 0.102
NR-ER : 0.348
NR-ER-LBD : 0.03
NR-PPAR-gamma : 0.209
SR-ARE : 0.136
SR-ATAD5 : 0.004
SR-HSE : 0.597
SR-MMP : 0.103
SR-p53 : 0.041
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 : 5.95
t1/2 : 0.179
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