Canonical Smiles : CCCCCCCCCCCCCC(CC1=CC(=O)C=C(C1=O)OC)OC(=O)C
Inchi Key : CVZNKLNAHBTINT-UHFFFAOYSA-N
IUPAC : 1-(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl acetate
Pubchem ID : 442721
Smiles : CCCCCCCCCCCCCC(=Cc1cc(O)cc(OC)c1O)OC(C)=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 406.27
Volume : 445.872
Density : 0.911
nHA : 5
nHD : 2
nRot : 16
nRing : 1
Max Ring : 6
nHet: 5
fChar : 0
nRig : 8
Flexibility : 2
Stereo Centers : 0
TPSA : 75.99
logS : -4.437
logP: 6.992
logD7.4 : 4.175
ABSORPTION
Caco-2 Permeability : -5.074
MDCK Permeability : 0.0000170286
Pgp-inhibitor : 0.906
Pgp-substrate : 0.056
HIA : 0.012
F20% : 1
F30% : 0.998
DISTRIBUTION
PPB : 0.993366
VD : 4.559
BBB Penetration : 0.09
Fu : 0.0115325
METABOLISM
CYP 1A2 inhibitor : 0.777
CYP 1A2 substrate : 0.336
CYP 2C19 inhibitor : 0.75
CYP 2C19 substrate : 0.182
CYP 2C9 inhibitor : 0.397
CYP 2C9 substrate : 0.98
CYP 2D6 inhibitor : 0.722
CYP 2D6 substrate : 0.348
CYP 3A4 inhibitor : 0.609
CYP 3A4 substrate : 0.082
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MEDICINAL CHEMISTRY
QED : 0.146
SAscore : 2.702
Fsp : 0.625
MCE-18 : 9
NPscore : 0.882
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 2
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.014
H-HT : 0.054
DILI : 0.061
AMES Toxicity : 0.022
Rat Oral Acute Toxicity : 0.032
FDAMDD : 0.756
Skin Sensitization : 0.965
Carcinogencity : 0.078
Eye Corrosion : 0.891
Eye Irritation : 0.969
Respiratory Toxicity : 0.871
Bioconcentration Factor : 2.045
IGC50 : 5.394
LC50FM : 5.789
LC50DM : 5.541
NR-AR : 0.02
NR-AR-LBD: 0.006
NR-AhR : 0.819
NR-Aromatase : 0.384
NR-ER : 0.695
NR-ER-LBD : 0.115
NR-PPAR-gamma : 0.719
SR-ARE : 0.619
SR-ATAD5 : 0.249
SR-HSE : 0.881
SR-MMP : 0.968
SR-p53 : 0.889
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 11
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 3.864
t1/2 : 0.72
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