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Details of : 11,13-Dimethyl-12-tetradecen-1-ol Acetate
Canonical Smiles : CC(CCCCCCCCCCOC(=O)C)C=C(C)C
Inchi Key : MNUWBCKALSZWEW-UHFFFAOYSA-N
IUPAC : 11,13-dimethyltetradec-12-enyl acetate
Pubchem ID : 549821
Smiles : CC(CCCCCCCCCCOC(=O)C)C=C(C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 282.26
Volume : 332.192
Density : 0.85
nHA : 2
nHD : 0
nRot : 13
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 2
Flexibility : 6.5
Stereo Centers : 1
TPSA : 26.3
logS : -6.501
logP: 7.117
logD7.4 : 4.309
ABSORPTION
Caco-2 Permeability : -4.631
MDCK Permeability : 0.0000157132
Pgp-inhibitor : 0.109
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.999
F30% : 0.997
DISTRIBUTION
PPB : 0.987546
VD : 3.259
BBB Penetration : 0.381
Fu : 0.0256837
METABOLISM
CYP 1A2 inhibitor : 0.85
CYP 1A2 substrate : 0.197
CYP 2C19 inhibitor : 0.556
CYP 2C19 substrate : 0.254
CYP 2C9 inhibitor : 0.403
CYP 2C9 substrate : 0.724
CYP 2D6 inhibitor : 0.108
CYP 2D6 substrate : 0.052
CYP 3A4 inhibitor : 0.494
CYP 3A4 substrate : 0.182
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MEDICINAL CHEMISTRY
QED : 0.262
SAscore : 2.772
Fsp : 0.833
MCE-18 : 3
NPscore : 1.362
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 : 0.019
H-HT : 0.2
DILI : 0.554
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.013
FDAMDD : 0.01
Skin Sensitization : 0.937
Carcinogencity : 0.049
Eye Corrosion : 0.556
Eye Irritation : 0.974
Respiratory Toxicity : 0.316
Bioconcentration Factor : 2.699
IGC50 : 5.138
LC50FM : 6.124
LC50DM : 5.762
NR-AR : 0.014
NR-AR-LBD: 0.002
NR-AhR : 0.008
NR-Aromatase : 0.017
NR-ER : 0.268
NR-ER-LBD : 0.05
NR-PPAR-gamma : 0.008
SR-ARE : 0.045
SR-ATAD5 : 0.003
SR-HSE : 0.593
SR-MMP : 0.047
SR-p53 : 0.014
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 : 3.243
t1/2 : 0.105
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