Canonical Smiles : CC(=CCCC(C)(C=C)C=CC1=CC=C(C=C1)O)C
Inchi Key : LFYJSSARVMHQJB-QIXNEVBVSA-N
IUPAC : 4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol
Pubchem ID : 5468522
Smiles : CC(=CCCC(C)(C=C)C=CC1=CC=C(C=C1)O)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 256.18
Volume : 304.299
Density : 0.842
nHA : 1
nHD : 1
nRot : 6
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 9
Flexibility : 0.667
Stereo Centers : 1
TPSA : 20.23
logS : -4.625
logP: 5.453
logD7.4 : 4.674
ABSORPTION
Caco-2 Permeability : -4.655
MDCK Permeability : 0.0000225874
Pgp-inhibitor : 0.943
Pgp-substrate : 0.002
HIA : 0.004
F20% : 0.037
F30% : 0.009
DISTRIBUTION
PPB : 0.996699
VD : 3.539
BBB Penetration : 0.056
Fu : 0.0274428
METABOLISM
CYP 1A2 inhibitor : 0.932
CYP 1A2 substrate : 0.178
CYP 2C19 inhibitor : 0.907
CYP 2C19 substrate : 0.437
CYP 2C9 inhibitor : 0.659
CYP 2C9 substrate : 0.921
CYP 2D6 inhibitor : 0.943
CYP 2D6 substrate : 0.097
CYP 3A4 inhibitor : 0.892
CYP 3A4 substrate : 0.321
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MEDICINAL CHEMISTRY
QED : 0.681
SAscore : 3.363
Fsp : 0.333
MCE-18 : 18
NPscore : 1.879
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.082
H-HT : 0.493
DILI : 0.008
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.044
FDAMDD : 0.068
Skin Sensitization : 0.948
Carcinogencity : 0.107
Eye Corrosion : 0.137
Eye Irritation : 0.96
Respiratory Toxicity : 0.514
Bioconcentration Factor : 2.421
IGC50 : 4.189
LC50FM : 5.452
LC50DM : 5.884
NR-AR : 0.014
NR-AR-LBD: 0.029
NR-AhR : 0.018
NR-Aromatase : 0.259
NR-ER : 0.935
NR-ER-LBD : 0.959
NR-PPAR-gamma : 0.006
SR-ARE : 0.741
SR-ATAD5 : 0.608
SR-HSE : 0.741
SR-MMP : 0.957
SR-p53 : 0.629
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 10.441
t1/2 : 0.416
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