Canonical Smiles : CC(=CCCC(=CCCC(=CCCC(=O)C)C)C)C
Inchi Key : LTUMRKDLVGQMJU-IUBLYSDUSA-N
IUPAC : (5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one
Pubchem ID : 1711945
Smiles : CC(=CCCC(=CCCC(=CCCC(=O)C)C)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 262.23
Volume : 318.129
Density : 0.824
nHA : 1
nHD : 0
nRot : 9
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 4
Flexibility : 2.25
Stereo Centers : 0
TPSA : 17.07
logS : -5.379
logP: 6.697
logD7.4 : 4.562
ABSORPTION
Caco-2 Permeability : -4.612
MDCK Permeability : 0.0000129699
Pgp-inhibitor : 0.713
Pgp-substrate : 0.005
HIA : 0.006
F20% : 0.997
F30% : 0.985
DISTRIBUTION
PPB : 0.918847
VD : 5.569
BBB Penetration : 0.24
Fu : 0.048812
METABOLISM
CYP 1A2 inhibitor : 0.874
CYP 1A2 substrate : 0.185
CYP 2C19 inhibitor : 0.434
CYP 2C19 substrate : 0.504
CYP 2C9 inhibitor : 0.646
CYP 2C9 substrate : 0.952
CYP 2D6 inhibitor : 0.053
CYP 2D6 substrate : 0.215
CYP 3A4 inhibitor : 0.294
CYP 3A4 substrate : 0.163
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MEDICINAL CHEMISTRY
QED : 0.482
SAscore : 2.754
Fsp : 0.611
MCE-18 : 0
NPscore : 1.559
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.021
H-HT : 0.962
DILI : 0.044
AMES Toxicity : 0.001
Rat Oral Acute Toxicity : 0.005
FDAMDD : 0.031
Skin Sensitization : 0.948
Carcinogencity : 0.433
Eye Corrosion : 0.43
Eye Irritation : 0.943
Respiratory Toxicity : 0.009
Bioconcentration Factor : 2.219
IGC50 : 2.662
LC50FM : 4.275
LC50DM : 5.999
NR-AR : 0.023
NR-AR-LBD: 0.004
NR-AhR : 0.029
NR-Aromatase : 0.019
NR-ER : 0.095
NR-ER-LBD : 0.302
NR-PPAR-gamma : 0.006
SR-ARE : 0.107
SR-ATAD5 : 0.004
SR-HSE : 0.572
SR-MMP : 0.219
SR-p53 : 0.003
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 14.1
t1/2 : 0.207
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