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Details of : 17-Octadecynoic acid
Canonical Smiles : C#CCCCCCCCCCCCCCCCC(=O)O
Inchi Key : DZIILFGADWDKMF-UHFFFAOYSA-N
IUPAC : octadec-17-ynoic acid
Pubchem ID : 1449
Smiles : C#CCCCCCCCCCCCCCCCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 280.24
Volume : 329.555
Density : 0.85
nHA : 2
nHD : 1
nRot : 15
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 2
Flexibility : 7.5
Stereo Centers : 0
TPSA : 37.3
logS : -5.065
logP: 6.375
logD7.4 : 2.987
ABSORPTION
Caco-2 Permeability : -5.042
MDCK Permeability : 0.0000199075
Pgp-inhibitor : 0.002
Pgp-substrate : 0
HIA : 0.014
F20% : 0.361
F30% : 0.986
DISTRIBUTION
PPB : 0.976368
VD : 0.771
BBB Penetration : 0.084
Fu : 0.00666705
METABOLISM
CYP 1A2 inhibitor : 0.376
CYP 1A2 substrate : 0.19
CYP 2C19 inhibitor : 0.353
CYP 2C19 substrate : 0.27
CYP 2C9 inhibitor : 0.275
CYP 2C9 substrate : 0.989
CYP 2D6 inhibitor : 0.034
CYP 2D6 substrate : 0.048
CYP 3A4 inhibitor : 0.085
CYP 3A4 substrate : 0.017
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MEDICINAL CHEMISTRY
QED : 0.315
SAscore : 2.101
Fsp : 0.833
MCE-18 : 0
NPscore : 0.354
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 : 0.05
H-HT : 0.048
DILI : 0.04
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.04
FDAMDD : 0.036
Skin Sensitization : 0.934
Carcinogencity : 0.188
Eye Corrosion : 0.944
Eye Irritation : 0.978
Respiratory Toxicity : 0.941
Bioconcentration Factor : 1.212
IGC50 : 5.098
LC50FM : 4.879
LC50DM : 4.601
NR-AR : 0.163
NR-AR-LBD: 0.002
NR-AhR : 0.023
NR-Aromatase : 0.089
NR-ER : 0.335
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.981
SR-ARE : 0.411
SR-ATAD5 : 0.005
SR-HSE : 0.294
SR-MMP : 0.396
SR-p53 : 0.09
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.814
t1/2 : 0.588
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