Canonical Smiles : CC(=C)C=CC1=C(C2=C(C3=C1OC(=O)C=C3)OC(C=C2)(C)C)OC
Inchi Key : AKGXRWOSGJLLNQ-VOTSOKGWSA-N
IUPAC : 5-methoxy-2,2-dimethyl-6-[(1E)-3-methylbuta-1,3-dienyl]pyrano[2,3-h]chromen-8-one
Pubchem ID : 5321265
Smiles : C=C(C)C=Cc1c(OC)c2c(c3ccc(=O)oc13)OC(C)(C)C=C2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 324.14
Volume : 342.876
Density : 0.945
nHA : 4
nHD : 0
nRot : 3
nRing : 3
Max Ring : 14
nHet: 4
fChar : 0
nRig : 19
Flexibility : 0.158
Stereo Centers : 0
TPSA : 48.67
logS : -5.148
logP: 5.029
logD7.4 : 4.562
ABSORPTION
Caco-2 Permeability : -4.723
MDCK Permeability : 0.0000146261
Pgp-inhibitor : 0.987
Pgp-substrate : 0
HIA : 0.015
F20% : 0.002
F30% : 0.097
DISTRIBUTION
PPB : 0.942398
VD : 0.993
BBB Penetration : 0.046
Fu : 0.0520195
METABOLISM
CYP 1A2 inhibitor : 0.951
CYP 1A2 substrate : 0.858
CYP 2C19 inhibitor : 0.709
CYP 2C19 substrate : 0.738
CYP 2C9 inhibitor : 0.747
CYP 2C9 substrate : 0.571
CYP 2D6 inhibitor : 0.879
CYP 2D6 substrate : 0.864
CYP 3A4 inhibitor : 0.776
CYP 3A4 substrate : 0.473
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MEDICINAL CHEMISTRY
QED : 0.613
SAscore : 3.313
Fsp : 0.25
MCE-18 : 41.6
NPscore : 2.589
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.153
H-HT : 0.952
DILI : 0.915
AMES Toxicity : 0.113
Rat Oral Acute Toxicity : 0.997
FDAMDD : 0.402
Skin Sensitization : 0.644
Carcinogencity : 0.924
Eye Corrosion : 0.003
Eye Irritation : 0.034
Respiratory Toxicity : 0.939
Bioconcentration Factor : 1.377
IGC50 : 3.53
LC50FM : 4.678
LC50DM : 5.367
NR-AR : 0.016
NR-AR-LBD: 0.459
NR-AhR : 0.932
NR-Aromatase : 0.913
NR-ER : 0.094
NR-ER-LBD : 0.753
NR-PPAR-gamma : 0.794
SR-ARE : 0.745
SR-ATAD5 : 0.615
SR-HSE : 0.849
SR-MMP : 0.805
SR-p53 : 0.962
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 5.284
t1/2 : 0.224
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