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Details of : 7-Hydroxy-6-[2-(R)-hydroxy-3-methyl-but3-enyl]coumarin
Canonical Smiles : OC1=C(C=C2C=CC(OC2=C1)=O)C[C@H](C(=C)C)O
Inchi Key : JEWBSPSVQWSESZ-LLVKDONJSA-N
IUPAC :
Pubchem ID :
Smiles : C=C(C)[C@H](O)Cc1cc2ccc(=O)oc2cc1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 246.09
Volume : 252.929
Density : 0.973
nHA : 4
nHD : 2
nRot : 3
nRing : 2
Max Ring : 10
nHet: 4
fChar : 0
nRig : 13
Flexibility : 0.231
Stereo Centers : 1
TPSA : 70.67
logS : -2.606
logP: 1.781
logD7.4 : 1.132
ABSORPTION
Caco-2 Permeability : -4.824
MDCK Permeability : 0.0000113109
Pgp-inhibitor : 0.004
Pgp-substrate : 0.989
HIA : 0.01
F20% : 0.927
F30% : 0.991
DISTRIBUTION
PPB : 0.837355
VD : 0.739
BBB Penetration : 0.009
Fu : 0.194228
METABOLISM
CYP 1A2 inhibitor : 0.819
CYP 1A2 substrate : 0.862
CYP 2C19 inhibitor : 0.114
CYP 2C19 substrate : 0.063
CYP 2C9 inhibitor : 0.098
CYP 2C9 substrate : 0.783
CYP 2D6 inhibitor : 0.181
CYP 2D6 substrate : 0.782
CYP 3A4 inhibitor : 0.04
CYP 3A4 substrate : 0.231
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MEDICINAL CHEMISTRY
QED : 0.641
SAscore : 3.11
Fsp : 0.214
MCE-18 : 26
NPscore : 1.997
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.037
H-HT : 0.492
DILI : 0.702
AMES Toxicity : 0.043
Rat Oral Acute Toxicity : 0.355
FDAMDD : 0.965
Skin Sensitization : 0.57
Carcinogencity : 0.719
Eye Corrosion : 0.062
Eye Irritation : 0.961
Respiratory Toxicity : 0.387
Bioconcentration Factor : 1.089
IGC50 : 4.343
LC50FM : 5.068
LC50DM : 6.762
NR-AR : 0.564
NR-AR-LBD: 0.02
NR-AhR : 0.63
NR-Aromatase : 0.297
NR-ER : 0.249
NR-ER-LBD : 0.012
NR-PPAR-gamma : 0.214
SR-ARE : 0.185
SR-ATAD5 : 0.031
SR-HSE : 0.171
SR-MMP : 0.349
SR-p53 : 0.732
Acute/Aquatic Toxicity Rule : 2
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 : 11.491
t1/2 : 0.704
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