Canonical Smiles : CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C=C(O3)C4=CC=CC=C4)C
Inchi Key : DPAGRPSAFDXQDN-UHFFFAOYSA-N
IUPAC : 5-methoxy-8,8-dimethyl-2-phenylpyrano[2,3-h]chromen-4-one
Pubchem ID : 10958572
Smiles : COc1cc2c(c3oc(-c4ccccc4)cc(=O)c13)C=CC(C)(C)O2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 334.12
Volume : 348.979
Density : 0.957
nHA : 4
nHD : 0
nRot : 2
nRing : 4
Max Ring : 14
nHet: 4
fChar : 0
nRig : 23
Flexibility : 0.087
Stereo Centers : 0
TPSA : 48.67
logS : -5.75
logP: 5.097
logD7.4 : 4.129
ABSORPTION
Caco-2 Permeability : -4.657
MDCK Permeability : 0.0000164621
Pgp-inhibitor : 1
Pgp-substrate : 0
HIA : 0.01
F20% : 0.004
F30% : 0.679
DISTRIBUTION
PPB : 0.94433
VD : 0.59
BBB Penetration : 0.027
Fu : 0.0423413
METABOLISM
CYP 1A2 inhibitor : 0.909
CYP 1A2 substrate : 0.767
CYP 2C19 inhibitor : 0.933
CYP 2C19 substrate : 0.181
CYP 2C9 inhibitor : 0.915
CYP 2C9 substrate : 0.891
CYP 2D6 inhibitor : 0.669
CYP 2D6 substrate : 0.737
CYP 3A4 inhibitor : 0.794
CYP 3A4 substrate : 0.259
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MEDICINAL CHEMISTRY
QED : 0.684
SAscore : 2.647
Fsp : 0.19
MCE-18 : 47.84
NPscore : 1.933
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.034
H-HT : 0.919
DILI : 0.966
AMES Toxicity : 0.609
Rat Oral Acute Toxicity : 0.326
FDAMDD : 0.446
Skin Sensitization : 0.47
Carcinogencity : 0.891
Eye Corrosion : 0.003
Eye Irritation : 0.085
Respiratory Toxicity : 0.943
Bioconcentration Factor : 2.324
IGC50 : 4.011
LC50FM : 5.393
LC50DM : 5.212
NR-AR : 0.009
NR-AR-LBD: 0.116
NR-AhR : 0.977
NR-Aromatase : 0.929
NR-ER : 0.538
NR-ER-LBD : 0.621
NR-PPAR-gamma : 0.926
SR-ARE : 0.891
SR-ATAD5 : 0.774
SR-HSE : 0.381
SR-MMP : 0.816
SR-p53 : 0.929
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 3.19
t1/2 : 0.181
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