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Details of : Daturic-Acid
Canonical Smiles : CCCCCCCCCCCCCCCCC(=O)O
Inchi Key : KEMQGTRYUADPNZ-UHFFFAOYSA-N
IUPAC : heptadecanoic acid
Pubchem ID : 10465
Smiles : CCCCCCCCCCCCCCCCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 270.26
Volume : 317.532
Density : 0.851
nHA : 2
nHD : 1
nRot : 15
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 15
Stereo Centers : 0
TPSA : 37.3
logS : -5.591
logP: 7.154
logD7.4 : 3.337
ABSORPTION
Caco-2 Permeability : -5.053
MDCK Permeability : 0.0000227901
Pgp-inhibitor : 0.005
Pgp-substrate : 0
HIA : 0.005
F20% : 0.591
F30% : 0.993
DISTRIBUTION
PPB : 0.991967
VD : 0.69
BBB Penetration : 0.042
Fu : 0.00936512
METABOLISM
CYP 1A2 inhibitor : 0.293
CYP 1A2 substrate : 0.189
CYP 2C19 inhibitor : 0.247
CYP 2C19 substrate : 0.077
CYP 2C9 inhibitor : 0.146
CYP 2C9 substrate : 0.99
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.048
CYP 3A4 inhibitor : 0.029
CYP 3A4 substrate : 0.016
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MEDICINAL CHEMISTRY
QED : 0.374
SAscore : 1.682
Fsp : 0.941
MCE-18 : 0
NPscore : 0.365
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 : 0.065
H-HT : 0.024
DILI : 0.043
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.026
FDAMDD : 0.015
Skin Sensitization : 0.92
Carcinogencity : 0.058
Eye Corrosion : 0.977
Eye Irritation : 0.972
Respiratory Toxicity : 0.901
Bioconcentration Factor : 1.635
IGC50 : 5.252
LC50FM : 5.132
LC50DM : 4.479
NR-AR : 0.333
NR-AR-LBD: 0.002
NR-AhR : 0.009
NR-Aromatase : 0.052
NR-ER : 0.318
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.979
SR-ARE : 0.253
SR-ATAD5 : 0.004
SR-HSE : 0.241
SR-MMP : 0.207
SR-p53 : 0.029
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 : 2.399
t1/2 : 0.542
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