Canonical Smiles : CC(C)(C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)O
Inchi Key : FOINLJRVEBYARJ-LLVKDONJSA-N
IUPAC : 9-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
Pubchem ID : 73253
Smiles : CC(C)(O)C(O)COc1c2occc2cc2ccc(=O)oc12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 304.09
Volume : 296.545
Density : 1.025
nHA : 6
nHD : 2
nRot : 4
nRing : 3
Max Ring : 13
nHet: 6
fChar : 0
nRig : 16
Flexibility : 0.25
Stereo Centers : 1
TPSA : 93.04
logS : -3.003
logP: 1.62
logD7.4 : 1.666
ABSORPTION
Caco-2 Permeability : -4.939
MDCK Permeability : 0.000024902
Pgp-inhibitor : 0.003
Pgp-substrate : 0.037
HIA : 0.033
F20% : 0.025
F30% : 0.358
DISTRIBUTION
PPB : 0.82864
VD : 0.823
BBB Penetration : 0.06
Fu : 0.133944
METABOLISM
CYP 1A2 inhibitor : 0.894
CYP 1A2 substrate : 0.336
CYP 2C19 inhibitor : 0.122
CYP 2C19 substrate : 0.082
CYP 2C9 inhibitor : 0.417
CYP 2C9 substrate : 0.279
CYP 2D6 inhibitor : 0.661
CYP 2D6 substrate : 0.377
CYP 3A4 inhibitor : 0.283
CYP 3A4 substrate : 0.205
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MEDICINAL CHEMISTRY
QED : 0.717
SAscore : 3.335
Fsp : 0.312
MCE-18 : 38
NPscore : 1.685
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.024
H-HT : 0.341
DILI : 0.937
AMES Toxicity : 0.15
Rat Oral Acute Toxicity : 0.185
FDAMDD : 0.135
Skin Sensitization : 0.092
Carcinogencity : 0.872
Eye Corrosion : 0.003
Eye Irritation : 0.014
Respiratory Toxicity : 0.042
Bioconcentration Factor : 0.989
IGC50 : 2.74
LC50FM : 3.538
LC50DM : 3.544
NR-AR : 0.082
NR-AR-LBD: 0.007
NR-AhR : 0.914
NR-Aromatase : 0.762
NR-ER : 0.129
NR-ER-LBD : 0.004
NR-PPAR-gamma : 0.43
SR-ARE : 0.152
SR-ATAD5 : 0.018
SR-HSE : 0.029
SR-MMP : 0.32
SR-p53 : 0.485
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 4
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 11.919
t1/2 : 0.707
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