Canonical Smiles : CC(=CCCC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)O)C)C
Inchi Key : INBMTJJPUABOQJ-VGOFMYFVSA-N
IUPAC : 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxychromen-2-one
Pubchem ID : 5281420
Smiles : CC(=CCCC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)O)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 298.16
Volume : 327.983
Density : 0.909
nHA : 3
nHD : 1
nRot : 5
nRing : 2
Max Ring : 10
nHet: 3
fChar : 0
nRig : 14
Flexibility : 0.357
Stereo Centers : 0
TPSA : 50.44
logS : -4.447
logP: 5.594
logD7.4 : 3.942
ABSORPTION
Caco-2 Permeability : -4.729
MDCK Permeability : 0.0000213816
Pgp-inhibitor : 0.938
Pgp-substrate : 0.02
HIA : 0.005
F20% : 0.983
F30% : 0.999
DISTRIBUTION
PPB : 0.91552
VD : 2.542
BBB Penetration : 0.024
Fu : 0.0693203
METABOLISM
CYP 1A2 inhibitor : 0.97
CYP 1A2 substrate : 0.293
CYP 2C19 inhibitor : 0.935
CYP 2C19 substrate : 0.084
CYP 2C9 inhibitor : 0.797
CYP 2C9 substrate : 0.936
CYP 2D6 inhibitor : 0.837
CYP 2D6 substrate : 0.819
CYP 3A4 inhibitor : 0.61
CYP 3A4 substrate : 0.169
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MEDICINAL CHEMISTRY
QED : 0.641
SAscore : 2.691
Fsp : 0.316
MCE-18 : 13
NPscore : 1.997
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.032
H-HT : 0.912
DILI : 0.547
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.052
FDAMDD : 0.565
Skin Sensitization : 0.441
Carcinogencity : 0.678
Eye Corrosion : 0.006
Eye Irritation : 0.77
Respiratory Toxicity : 0.104
Bioconcentration Factor : 1.98
IGC50 : 4.377
LC50FM : 5.327
LC50DM : 6.228
NR-AR : 0.107
NR-AR-LBD: 0.009
NR-AhR : 0.489
NR-Aromatase : 0.243
NR-ER : 0.324
NR-ER-LBD : 0.599
NR-PPAR-gamma : 0.182
SR-ARE : 0.456
SR-ATAD5 : 0.027
SR-HSE : 0.467
SR-MMP : 0.881
SR-p53 : 0.708
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 14.381
t1/2 : 0.318
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