Canonical Smiles : Cccccc1=Cc(=C(C(=C1)O)Cc=C(C)Ccc=C(C)C)O
Inchi Key : Qxacehwtbcfnsa-Sfqudfhcsa-N
IUPAC : 2-[(2E)-3,7-Dimethylocta-2,6-Dienyl]-5-Pentylbenzene-1,3-Diol
Pubchem ID : 5315659
Smiles : CCCCCc1cc(O)c(CC=C(C)CCC=C(C)C)c(O)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 316.24
Volume : 367.614
Density : 0.86
nHA : 2
nHD : 2
nRot : 9
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 8
Flexibility : 1.125
Stereo Centers : 0
TPSA : 40.46
logS : -3.761
logP: 7.746
logD7.4 : 4.995
ABSORPTION
Caco-2 Permeability : -4.799
MDCK Permeability : 0.0000212429
Pgp-inhibitor : 0.747
Pgp-substrate : 0.002
HIA : 0.006
F20% : 0.999
F30% : 0.999
DISTRIBUTION
PPB : 0.991712
VD : 8.867
BBB Penetration : 0.157
Fu : 0.0251034
METABOLISM
CYP 1A2 inhibitor : 0.938
CYP 1A2 substrate : 0.195
CYP 2C19 inhibitor : 0.874
CYP 2C19 substrate : 0.157
CYP 2C9 inhibitor : 0.612
CYP 2C9 substrate : 0.969
CYP 2D6 inhibitor : 0.899
CYP 2D6 substrate : 0.501
CYP 3A4 inhibitor : 0.381
CYP 3A4 substrate : 0.137
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MEDICINAL CHEMISTRY
QED : 0.429
SAscore : 2.648
Fsp : 0.524
MCE-18 : 9
NPscore : 1.881
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 : 0.042
H-HT : 0.571
DILI : 0.022
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.034
FDAMDD : 0.097
Skin Sensitization : 0.939
Carcinogencity : 0.064
Eye Corrosion : 0.008
Eye Irritation : 0.901
Respiratory Toxicity : 0.213
Bioconcentration Factor : 2.125
IGC50 : 4.928
LC50FM : 5.747
LC50DM : 6.212
NR-AR : 0.031
NR-AR-LBD: 0.005
NR-AhR : 0.543
NR-Aromatase : 0.735
NR-ER : 0.674
NR-ER-LBD : 0.795
NR-PPAR-gamma : 0.928
SR-ARE : 0.629
SR-ATAD5 : 0.008
SR-HSE : 0.723
SR-MMP : 0.969
SR-p53 : 0.458
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 11.817
t1/2 : 0.241
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