Canonical Smiles : CC(=CCCC(=CCC=C(C)C=C)C)C
Inchi Key : CXENHBSYCFFKJS-VDQVFBMKSA-N
IUPAC : (3E,6E)-3,7,11-trimethyldodeca-1,3,6,10-tetraene
Pubchem ID : 5281516
Smiles : C=CC(C)=CCC=C(C)CCC=C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.19
Volume : 257.45
Density : 0.793
nHA : 0
nHD : 0
nRot : 6
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 4
Flexibility : 1.5
Stereo Centers : 0
TPSA : 0
logS : -5.434
logP: 6.286
logD7.4 : 4.52
ABSORPTION
Caco-2 Permeability : -4.565
MDCK Permeability : 0.0000153891
Pgp-inhibitor : 0.768
Pgp-substrate : 0.003
HIA : 0.005
F20% : 0.851
F30% : 0.97
DISTRIBUTION
PPB : 0.944348
VD : 5.502
BBB Penetration : 0.218
Fu : 0.0462555
METABOLISM
CYP 1A2 inhibitor : 0.904
CYP 1A2 substrate : 0.323
CYP 2C19 inhibitor : 0.484
CYP 2C19 substrate : 0.876
CYP 2C9 inhibitor : 0.363
CYP 2C9 substrate : 0.909
CYP 2D6 inhibitor : 0.407
CYP 2D6 substrate : 0.538
CYP 3A4 inhibitor : 0.321
CYP 3A4 substrate : 0.269
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MEDICINAL CHEMISTRY
QED : 0.412
SAscore : 3.162
Fsp : 0.467
MCE-18 : 0
NPscore : 2.774
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 : 0.029
H-HT : 0.967
DILI : 0.028
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.016
FDAMDD : 0.374
Skin Sensitization : 0.965
Carcinogencity : 0.772
Eye Corrosion : 0.954
Eye Irritation : 0.983
Respiratory Toxicity : 0.262
Bioconcentration Factor : 2.941
IGC50 : 3.376
LC50FM : 5.371
LC50DM : 5.904
NR-AR : 0.011
NR-AR-LBD: 0.005
NR-AhR : 0.008
NR-Aromatase : 0.019
NR-ER : 0.044
NR-ER-LBD : 0.215
NR-PPAR-gamma : 0.011
SR-ARE : 0.634
SR-ATAD5 : 0.006
SR-HSE : 0.647
SR-MMP : 0.279
SR-p53 : 0.116
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 14.162
t1/2 : 0.307
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