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Details of : 15-Methylhexadecanoic acid
Canonical Smiles : CC(C)CCCCCCCCCCCCCC(=O)O
Inchi Key : IIUXHTGBZYEGHI-UHFFFAOYSA-N
IUPAC : 15-methylhexadecanoic acid
Pubchem ID : 164860
Smiles : CC(C)CCCCCCCCCCCCCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 270.26
Volume : 317.532
Density : 0.851
nHA : 2
nHD : 1
nRot : 14
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 14
Stereo Centers : 0
TPSA : 37.3
logS : -5.595
logP: 6.956
logD7.4 : 3.629
ABSORPTION
Caco-2 Permeability : -4.894
MDCK Permeability : 0.0000208088
Pgp-inhibitor : 0.007
Pgp-substrate : 0
HIA : 0.002
F20% : 0.419
F30% : 0.978
DISTRIBUTION
PPB : 0.989356
VD : 0.588
BBB Penetration : 0.077
Fu : 0.0108664
METABOLISM
CYP 1A2 inhibitor : 0.233
CYP 1A2 substrate : 0.189
CYP 2C19 inhibitor : 0.172
CYP 2C19 substrate : 0.203
CYP 2C9 inhibitor : 0.246
CYP 2C9 substrate : 0.993
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.036
CYP 3A4 inhibitor : 0.022
CYP 3A4 substrate : 0.024
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MEDICINAL CHEMISTRY
QED : 0.405
SAscore : 1.8
Fsp : 0.941
MCE-18 : 0
NPscore : 0.521
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 : 0.037
H-HT : 0.03
DILI : 0.049
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.024
FDAMDD : 0.013
Skin Sensitization : 0.884
Carcinogencity : 0.058
Eye Corrosion : 0.973
Eye Irritation : 0.976
Respiratory Toxicity : 0.872
Bioconcentration Factor : 1.564
IGC50 : 5.141
LC50FM : 5.374
LC50DM : 4.408
NR-AR : 0.156
NR-AR-LBD: 0.002
NR-AhR : 0.007
NR-Aromatase : 0.028
NR-ER : 0.286
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.967
SR-ARE : 0.163
SR-ATAD5 : 0.002
SR-HSE : 0.168
SR-MMP : 0.132
SR-p53 : 0.012
Acute/Aquatic Toxicity Rule : 0
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 : 2.478
t1/2 : 0.547
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