Canonical Smiles : C1C(Oc2=Cc(=Cc(=C2C1=O)O)O)C3=Cc=Cc=C3
Inchi Key : Urfcjeuyxnahfi-Zdusscgksa-N
IUPAC : (2S)-5,7-Dihydroxy-2-Phenyl-2,3-Dihydrochromen-4-One
Pubchem ID : 68071
Smiles : O=C1CC(c2ccccc2)Oc2cc(O)cc(O)c21
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 256.07
Volume : 259.033
Density : 0.989
nHA : 4
nHD : 2
nRot : 1
nRing : 3
Max Ring : 10
nHet: 4
fChar : 0
nRig : 18
Flexibility : 0.056
Stereo Centers : 1
TPSA : 66.76
logS : -3.768
logP: 2.956
logD7.4 : 2.896
ABSORPTION
Caco-2 Permeability : -4.697
MDCK Permeability : 0.0000124226
Pgp-inhibitor : 0.005
Pgp-substrate : 0
HIA : 0.032
F20% : 0.864
F30% : 0.994
DISTRIBUTION
PPB : 0.941293
VD : 0.495
BBB Penetration : 0.103
Fu : 0.0443686
METABOLISM
CYP 1A2 inhibitor : 0.933
CYP 1A2 substrate : 0.295
CYP 2C19 inhibitor : 0.869
CYP 2C19 substrate : 0.086
CYP 2C9 inhibitor : 0.848
CYP 2C9 substrate : 0.938
CYP 2D6 inhibitor : 0.898
CYP 2D6 substrate : 0.702
CYP 3A4 inhibitor : 0.686
CYP 3A4 substrate : 0.169
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MEDICINAL CHEMISTRY
QED : 0.823
SAscore : 2.677
Fsp : 0.133
MCE-18 : 51.765
NPscore : 1.651
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.046
H-HT : 0.108
DILI : 0.863
AMES Toxicity : 0.337
Rat Oral Acute Toxicity : 0.644
FDAMDD : 0.295
Skin Sensitization : 0.871
Carcinogencity : 0.543
Eye Corrosion : 0.01
Eye Irritation : 0.951
Respiratory Toxicity : 0.631
Bioconcentration Factor : 0.987
IGC50 : 4.873
LC50FM : 6.126
LC50DM : 5.872
NR-AR : 0.006
NR-AR-LBD: 0.271
NR-AhR : 0.932
NR-Aromatase : 0.038
NR-ER : 0.682
NR-ER-LBD : 0.751
NR-PPAR-gamma : 0.936
SR-ARE : 0.851
SR-ATAD5 : 0.436
SR-HSE : 0.763
SR-MMP : 0.92
SR-p53 : 0.617
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 14.249
t1/2 : 0.658
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