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Details of : 8-hydroxyhexadecane dioic acid
Canonical Smiles : C(CCCC(CCCCCCC(=O)O)O)CCCC(=O)O
Inchi Key : GZQVGXLMHGPBET-UHFFFAOYSA-N
IUPAC : 8-hydroxyhexadecanedioic acid
Pubchem ID : 16061042
Smiles : O=C(O)CCCCCCCC(O)CCCCCCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 302.21
Volume : 323.97
Density : 0.933
nHA : 5
nHD : 3
nRot : 15
nRing : 0
Max Ring : 0
nHet: 5
fChar : 0
nRig : 2
Flexibility : 7.5
Stereo Centers : 1
TPSA : 94.83
logS : -3.199
logP: 2.878
logD7.4 : 2.56
ABSORPTION
Caco-2 Permeability : -5.732
MDCK Permeability : 0.0000496507
Pgp-inhibitor : 0.001
Pgp-substrate : 0.005
HIA : 0.238
F20% : 0.98
F30% : 0.995
DISTRIBUTION
PPB : 0.940993
VD : 0.36
BBB Penetration : 0.019
Fu : 0.0300521
METABOLISM
CYP 1A2 inhibitor : 0.029
CYP 1A2 substrate : 0.137
CYP 2C19 inhibitor : 0.014
CYP 2C19 substrate : 0.057
CYP 2C9 inhibitor : 0.018
CYP 2C9 substrate : 0.985
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.089
CYP 3A4 inhibitor : 0.004
CYP 3A4 substrate : 0.005
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MEDICINAL CHEMISTRY
QED : 0.402
SAscore : 2.43
Fsp : 0.875
MCE-18 : 3
NPscore : 0.714
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.009
H-HT : 0.112
DILI : 0.015
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.002
FDAMDD : 0.109
Skin Sensitization : 0.318
Carcinogencity : 0.096
Eye Corrosion : 0.955
Eye Irritation : 0.927
Respiratory Toxicity : 0.046
Bioconcentration Factor : 0.19
IGC50 : 3.436
LC50FM : 3.183
LC50DM : 3.845
NR-AR : 0.618
NR-AR-LBD: 0.004
NR-AhR : 0.011
NR-Aromatase : 0.026
NR-ER : 0.113
NR-ER-LBD : 0.028
NR-PPAR-gamma : 0.973
SR-ARE : 0.224
SR-ATAD5 : 0.003
SR-HSE : 0.022
SR-MMP : 0.065
SR-p53 : 0.03
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 : 3.074
t1/2 : 0.839
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