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Details of : Heptadecyl Ester
Canonical Smiles : Cccccccccccccccccoc(=O)C1=Cc=C(C=C1)C
Inchi Key : Zidjgojfzldofc-Uhfffaoysa-N
IUPAC : Heptadecyl 4-Methylbenzoate
Pubchem ID : 530461
Smiles : CCCCCCCCCCCCCCCCCOC(=O)c1ccc(C)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 374.32
Volume : 439.434
Density : 0.852
nHA : 2
nHD : 0
nRot : 18
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 7
Flexibility : 2.571
Stereo Centers : 0
TPSA : 26.3
logS : -7.206
logP: 9.578
logD7.4 : 4.664
ABSORPTION
Caco-2 Permeability : -5.029
MDCK Permeability : 0.0000104467
Pgp-inhibitor : 0.034
Pgp-substrate : 0
HIA : 0.002
F20% : 0.982
F30% : 0.999
DISTRIBUTION
PPB : 0.999064
VD : 3.354
BBB Penetration : 0.033
Fu : 0.00921291
METABOLISM
CYP 1A2 inhibitor : 0.11
CYP 1A2 substrate : 0.174
CYP 2C19 inhibitor : 0.331
CYP 2C19 substrate : 0.058
CYP 2C9 inhibitor : 0.083
CYP 2C9 substrate : 0.933
CYP 2D6 inhibitor : 0.276
CYP 2D6 substrate : 0.096
CYP 3A4 inhibitor : 0.265
CYP 3A4 substrate : 0.07
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MEDICINAL CHEMISTRY
QED : 0.204
SAscore : 1.853
Fsp : 0.72
MCE-18 : 6
NPscore : -0.176
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 : 0.409
H-HT : 0.003
DILI : 0.275
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.012
FDAMDD : 0.008
Skin Sensitization : 0.963
Carcinogencity : 0.052
Eye Corrosion : 0.475
Eye Irritation : 0.988
Respiratory Toxicity : 0.374
Bioconcentration Factor : 1.465
IGC50 : 6.078
LC50FM : 5.618
LC50DM : 5.917
NR-AR : 0.032
NR-AR-LBD: 0.002
NR-AhR : 0.029
NR-Aromatase : 0.163
NR-ER : 0.453
NR-ER-LBD : 0.136
NR-PPAR-gamma : 0.03
SR-ARE : 0.154
SR-ATAD5 : 0.054
SR-HSE : 0.394
SR-MMP : 0.113
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 : 5.945
t1/2 : 0.055
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