Canonical Smiles : CC1(C=CC2=C(O1)C=CC3=C2OC(CC3=O)C4=CC=C(C=C4)O)C
Inchi Key : AXHFLNLBMFDETO-UHFFFAOYSA-N
IUPAC : 2-(4-hydroxyphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one
Pubchem ID : 14353465
Smiles : CC1(C)C=Cc2c(ccc3c2OC(c2ccc(O)cc2)CC3=O)O1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 322.12
Volume : 334.32
Density : 0.964
nHA : 4
nHD : 1
nRot : 1
nRing : 4
Max Ring : 14
nHet: 4
fChar : 0
nRig : 23
Flexibility : 0.043
Stereo Centers : 1
TPSA : 55.76
logS : -3.897
logP: 4.39
logD7.4 : 4.096
ABSORPTION
Caco-2 Permeability : -4.639
MDCK Permeability : 0.0000134486
Pgp-inhibitor : 0.896
Pgp-substrate : 0
HIA : 0.006
F20% : 0.002
F30% : 0.005
DISTRIBUTION
PPB : 0.985315
VD : 0.487
BBB Penetration : 0.096
Fu : 0.00833129
METABOLISM
CYP 1A2 inhibitor : 0.854
CYP 1A2 substrate : 0.394
CYP 2C19 inhibitor : 0.954
CYP 2C19 substrate : 0.361
CYP 2C9 inhibitor : 0.931
CYP 2C9 substrate : 0.946
CYP 2D6 inhibitor : 0.937
CYP 2D6 substrate : 0.792
CYP 3A4 inhibitor : 0.858
CYP 3A4 substrate : 0.263
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MEDICINAL CHEMISTRY
QED : 0.851
SAscore : 3.219
Fsp : 0.25
MCE-18 : 74.52
NPscore : 2.314
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.315
H-HT : 0.814
DILI : 0.648
AMES Toxicity : 0.195
Rat Oral Acute Toxicity : 0.712
FDAMDD : 0.7
Skin Sensitization : 0.454
Carcinogencity : 0.887
Eye Corrosion : 0.003
Eye Irritation : 0.163
Respiratory Toxicity : 0.793
Bioconcentration Factor : 1.397
IGC50 : 4.706
LC50FM : 6.81
LC50DM : 6.493
NR-AR : 0.004
NR-AR-LBD: 0.528
NR-AhR : 0.912
NR-Aromatase : 0.878
NR-ER : 0.76
NR-ER-LBD : 0.886
NR-PPAR-gamma : 0.971
SR-ARE : 0.874
SR-ATAD5 : 0.552
SR-HSE : 0.878
SR-MMP : 0.949
SR-p53 : 0.927
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.094
t1/2 : 0.223
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