Canonical Smiles : CCCC1=CC(=C(C(=C1C(=O)O)O)CC=C(C)CCC=C(C)C)O
Inchi Key : FAVCTJGKHFHFHJ-GXDHUFHOSA-N
IUPAC : 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-propylbenzoic acid
Pubchem ID : 59444383
Smiles : CCCc1cc(O)c(CC=C(C)CCC=C(C)C)c(O)c1C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 332.2
Volume : 365.262
Density : 0.909
nHA : 4
nHD : 3
nRot : 8
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 9
Flexibility : 0.889
Stereo Centers : 0
TPSA : 77.76
logS : -3.197
logP: 6.713
logD7.4 : 3.705
ABSORPTION
Caco-2 Permeability : -5.01
MDCK Permeability : 0.00000898143
Pgp-inhibitor : 0.108
Pgp-substrate : 0.007
HIA : 0.013
F20% : 0.984
F30% : 0.981
DISTRIBUTION
PPB : 0.978111
VD : 1.932
BBB Penetration : 0.039
Fu : 0.0327706
METABOLISM
CYP 1A2 inhibitor : 0.24
CYP 1A2 substrate : 0.188
CYP 2C19 inhibitor : 0.055
CYP 2C19 substrate : 0.06
CYP 2C9 inhibitor : 0.67
CYP 2C9 substrate : 0.416
CYP 2D6 inhibitor : 0.831
CYP 2D6 substrate : 0.136
CYP 3A4 inhibitor : 0.047
CYP 3A4 substrate : 0.035
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MEDICINAL CHEMISTRY
QED : 0.586
SAscore : 2.835
Fsp : 0.45
MCE-18 : 11
NPscore : 2.191
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.029
H-HT : 0.842
DILI : 0.78
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.369
FDAMDD : 0.029
Skin Sensitization : 0.23
Carcinogencity : 0.144
Eye Corrosion : 0.003
Eye Irritation : 0.051
Respiratory Toxicity : 0.726
Bioconcentration Factor : 0.371
IGC50 : 2.867
LC50FM : 4.341
LC50DM : 5.024
NR-AR : 0.532
NR-AR-LBD: 0.015
NR-AhR : 0.449
NR-Aromatase : 0.018
NR-ER : 0.76
NR-ER-LBD : 0.603
NR-PPAR-gamma : 0.929
SR-ARE : 0.411
SR-ATAD5 : 0.008
SR-HSE : 0.821
SR-MMP : 0.786
SR-p53 : 0.152
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.933
t1/2 : 0.658
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