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Details of : Z,E-Geranyl Linalool
Canonical Smiles : CC(=CCCC(=CCCC(=CCCC(C)(C=C)O)C)C)C
Inchi Key : IQDXAJNQKSIPGB-HQSZAHFGSA-N
IUPAC : (6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-ol
Pubchem ID : 5365872
Smiles : CC(=CCCC(=CCCC(=CCCC(C)(C=C)O)C)C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 290.26
Volume : 352.721
Density : 0.823
nHA : 1
nHD : 1
nRot : 10
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 4
Flexibility : 2.5
Stereo Centers : 1
TPSA : 20.23
logS : -5.249
logP: 7.225
logD7.4 : 4.774
ABSORPTION
Caco-2 Permeability : -4.57
MDCK Permeability : 0.0000149203
Pgp-inhibitor : 0.81
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.964
F30% : 0.969
DISTRIBUTION
PPB : 0.9089
VD : 3.662
BBB Penetration : 0.067
Fu : 0.0560643
METABOLISM
CYP 1A2 inhibitor : 0.625
CYP 1A2 substrate : 0.138
CYP 2C19 inhibitor : 0.641
CYP 2C19 substrate : 0.829
CYP 2C9 inhibitor : 0.61
CYP 2C9 substrate : 0.92
CYP 2D6 inhibitor : 0.473
CYP 2D6 substrate : 0.049
CYP 3A4 inhibitor : 0.894
CYP 3A4 substrate : 0.211
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MEDICINAL CHEMISTRY
QED : 0.48
SAscore : 3.536
Fsp : 0.6
MCE-18 : 6
NPscore : 2.226
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 : 0.822
DILI : 0.016
AMES Toxicity : 0.002
Rat Oral Acute Toxicity : 0.005
FDAMDD : 0.029
Skin Sensitization : 0.953
Carcinogencity : 0.304
Eye Corrosion : 0.04
Eye Irritation : 0.913
Respiratory Toxicity : 0.005
Bioconcentration Factor : 2.795
IGC50 : 3.102
LC50FM : 5.071
LC50DM : 5.97
NR-AR : 0.018
NR-AR-LBD: 0.004
NR-AhR : 0.007
NR-Aromatase : 0.099
NR-ER : 0.064
NR-ER-LBD : 0.371
NR-PPAR-gamma : 0.005
SR-ARE : 0.179
SR-ATAD5 : 0.004
SR-HSE : 0.487
SR-MMP : 0.791
SR-p53 : 0.007
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 10.773
t1/2 : 0.072
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