Canonical Smiles : Cccccc1=Cc(=C(C(=C1C(=O)O)O)Cc=C(C)Ccc=C(C)C)O
Inchi Key : Seeziozeuumjme-Fowtuzbssa-N
IUPAC : 3-[(2E)-3,7-Dimethylocta-2,6-Dienyl]-2,4-Dihydroxy-6-Pentylbenzoic Acid
Pubchem ID : 6449999
Smiles : CCCCCc1cc(O)c(CC=C(C)CCC=C(C)C)c(O)c1C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 360.23
Volume : 399.854
Density : 0.901
nHA : 4
nHD : 3
nRot : 10
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 9
Flexibility : 1.111
Stereo Centers : 0
TPSA : 77.76
logS : -3.095
logP: 7.448
logD7.4 : 4.257
ABSORPTION
Caco-2 Permeability : -5.012
MDCK Permeability : 0.0000164301
Pgp-inhibitor : 0.117
Pgp-substrate : 0.003
HIA : 0.01
F20% : 0.994
F30% : 0.988
DISTRIBUTION
PPB : 0.9871
VD : 2.985
BBB Penetration : 0.044
Fu : 0.0299753
METABOLISM
CYP 1A2 inhibitor : 0.29
CYP 1A2 substrate : 0.184
CYP 2C19 inhibitor : 0.092
CYP 2C19 substrate : 0.061
CYP 2C9 inhibitor : 0.712
CYP 2C9 substrate : 0.483
CYP 2D6 inhibitor : 0.833
CYP 2D6 substrate : 0.128
CYP 3A4 inhibitor : 0.068
CYP 3A4 substrate : 0.029
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MEDICINAL CHEMISTRY
QED : 0.366
SAscore : 2.796
Fsp : 0.5
MCE-18 : 11
NPscore : 2.147
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 : 0.036
H-HT : 0.835
DILI : 0.816
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.341
FDAMDD : 0.03
Skin Sensitization : 0.317
Carcinogencity : 0.124
Eye Corrosion : 0.003
Eye Irritation : 0.066
Respiratory Toxicity : 0.81
Bioconcentration Factor : 0.389
IGC50 : 3.289
LC50FM : 4.984
LC50DM : 5.12
NR-AR : 0.625
NR-AR-LBD: 0.01
NR-AhR : 0.524
NR-Aromatase : 0.04
NR-ER : 0.771
NR-ER-LBD : 0.528
NR-PPAR-gamma : 0.945
SR-ARE : 0.466
SR-ATAD5 : 0.007
SR-HSE : 0.835
SR-MMP : 0.901
SR-p53 : 0.225
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 : 3.16
t1/2 : 0.446
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