Canonical Smiles : Cc(Cc1Cc(=C)C(=O)O1)(C(Coc2=Cc3=C(C=C2)C=Cc(=O)O3)O)O
Inchi Key : Paejqazgohbjqi-Uhfffaoysa-N
IUPAC : 7-[2,3-Dihydroxy-3-Methyl-4-(4-Methylidene-5-Oxooxolan-2-Yl)Butoxy]Chromen-2-One
Pubchem ID : 11792854
Smiles : C=C1CC(CC(C)(O)C(O)COc2ccc3ccc(=O)oc3c2)OC1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 360.12
Volume : 354.587
Density : 1.016
nHA : 7
nHD : 2
nRot : 6
nRing : 3
Max Ring : 10
nHet: 7
fChar : 0
nRig : 19
Flexibility : 0.316
Stereo Centers : 3
TPSA : 106.2
logS : -3.054
logP: 1.604
logD7.4 : 1.15
ABSORPTION
Caco-2 Permeability : -4.899
MDCK Permeability : 0.0000231277
Pgp-inhibitor : 0.805
Pgp-substrate : 0.002
HIA : 0.033
F20% : 0.025
F30% : 0.881
DISTRIBUTION
PPB : 0.867209
VD : 0.57
BBB Penetration : 0.375
Fu : 0.0968473
METABOLISM
CYP 1A2 inhibitor : 0.173
CYP 1A2 substrate : 0.342
CYP 2C19 inhibitor : 0.268
CYP 2C19 substrate : 0.121
CYP 2C9 inhibitor : 0.211
CYP 2C9 substrate : 0.837
CYP 2D6 inhibitor : 0.166
CYP 2D6 substrate : 0.818
CYP 3A4 inhibitor : 0.094
CYP 3A4 substrate : 0.268
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MEDICINAL CHEMISTRY
QED : 0.457
SAscore : 3.951
Fsp : 0.368
MCE-18 : 63.077
NPscore : 1.667
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.032
H-HT : 0.391
DILI : 0.832
AMES Toxicity : 0.024
Rat Oral Acute Toxicity : 0.097
FDAMDD : 0.595
Skin Sensitization : 0.158
Carcinogencity : 0.931
Eye Corrosion : 0.003
Eye Irritation : 0.015
Respiratory Toxicity : 0.018
Bioconcentration Factor : 0.782
IGC50 : 3.69
LC50FM : 3.174
LC50DM : 4.828
NR-AR : 0.265
NR-AR-LBD: 0.689
NR-AhR : 0.163
NR-Aromatase : 0.285
NR-ER : 0.198
NR-ER-LBD : 0.04
NR-PPAR-gamma : 0.964
SR-ARE : 0.841
SR-ATAD5 : 0.211
SR-HSE : 0.809
SR-MMP : 0.595
SR-p53 : 0.934
Acute/Aquatic Toxicity Rule : 5
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 12.477
t1/2 : 0.455
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