Canonical Smiles : CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O
Inchi Key : FWYSBEAFFPBAQU-LBPRGKRZSA-N
IUPAC : (2S)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one
Pubchem ID : 334704
Smiles : CC(C)(O)C1Cc2cc3ccc(=O)oc3cc2O1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 246.09
Volume : 247.009
Density : 0.996
nHA : 4
nHD : 1
nRot : 1
nRing : 3
Max Ring : 13
nHet: 4
fChar : 0
nRig : 16
Flexibility : 0.062
Stereo Centers : 1
TPSA : 59.67
logS : -2.852
logP: 2.248
logD7.4 : 1.71
ABSORPTION
Caco-2 Permeability : -4.644
MDCK Permeability : 0.0000182766
Pgp-inhibitor : 0.021
Pgp-substrate : 0.005
HIA : 0.005
F20% : 0.006
F30% : 0.943
DISTRIBUTION
PPB : 0.874325
VD : 0.639
BBB Penetration : 0.054
Fu : 0.120515
METABOLISM
CYP 1A2 inhibitor : 0.8
CYP 1A2 substrate : 0.742
CYP 2C19 inhibitor : 0.3
CYP 2C19 substrate : 0.476
CYP 2C9 inhibitor : 0.166
CYP 2C9 substrate : 0.803
CYP 2D6 inhibitor : 0.236
CYP 2D6 substrate : 0.789
CYP 3A4 inhibitor : 0.029
CYP 3A4 substrate : 0.297
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MEDICINAL CHEMISTRY
QED : 0.78
SAscore : 3.173
Fsp : 0.357
MCE-18 : 57.789
NPscore : 1.994
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 : 0.02
H-HT : 0.269
DILI : 0.534
AMES Toxicity : 0.034
Rat Oral Acute Toxicity : 0.128
FDAMDD : 0.534
Skin Sensitization : 0.086
Carcinogencity : 0.822
Eye Corrosion : 0.006
Eye Irritation : 0.323
Respiratory Toxicity : 0.021
Bioconcentration Factor : 1.339
IGC50 : 3.758
LC50FM : 3.576
LC50DM : 4.327
NR-AR : 0.626
NR-AR-LBD: 0.014
NR-AhR : 0.679
NR-Aromatase : 0.279
NR-ER : 0.194
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.4
SR-ARE : 0.072
SR-ATAD5 : 0.032
SR-HSE : 0.039
SR-MMP : 0.305
SR-p53 : 0.656
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 : 1
EXCRETION
CL : 9.587
t1/2 : 0.578
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