Canonical Smiles : CC(=CCC1=C(C2=C(C=C1O)OC(=C(C2=O)CC=C(C)C)C3=C(C=C(C=C3)O)O)O)C
Inchi Key : MUUDYSFWQUSAOO-UHFFFAOYSA-N
IUPAC : 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-bis(3-methylbut-2-enyl)chromen-4-one
Pubchem ID : 5319924
Smiles : CC(=CCC1=C(C2=C(C=C1O)OC(=C(C2=O)CC=C(C)C)C3=C(C=C(C=C3)O)O)O)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 422.17
Volume : 441.663
Density : 0.956
nHA : 6
nHD : 4
nRot : 5
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 20
Flexibility : 0.25
Stereo Centers : 0
TPSA : 111.13
logS : -2.763
logP: 6.263
logD7.4 : 3.295
ABSORPTION
Caco-2 Permeability : -4.969
MDCK Permeability : 0.0000128275
Pgp-inhibitor : 0.4
Pgp-substrate : 0.801
HIA : 0.026
F20% : 0.977
F30% : 0.986
DISTRIBUTION
PPB : 0.924306
VD : 0.84
BBB Penetration : 0.003
Fu : 0.0819242
METABOLISM
CYP 1A2 inhibitor : 0.813
CYP 1A2 substrate : 0.176
CYP 2C19 inhibitor : 0.924
CYP 2C19 substrate : 0.053
CYP 2C9 inhibitor : 0.864
CYP 2C9 substrate : 0.92
CYP 2D6 inhibitor : 0.874
CYP 2D6 substrate : 0.244
CYP 3A4 inhibitor : 0.272
CYP 3A4 substrate : 0.068
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MEDICINAL CHEMISTRY
QED : 0.415
SAscore : 3.134
Fsp : 0.24
MCE-18 : 22
NPscore : 1.758
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.015
H-HT : 0.911
DILI : 0.953
AMES Toxicity : 0.506
Rat Oral Acute Toxicity : 0.161
FDAMDD : 0.141
Skin Sensitization : 0.89
Carcinogencity : 0.061
Eye Corrosion : 0.003
Eye Irritation : 0.808
Respiratory Toxicity : 0.146
Bioconcentration Factor : 1.232
IGC50 : 5.128
LC50FM : 6.403
LC50DM : 6.233
NR-AR : 0.022
NR-AR-LBD: 0.192
NR-AhR : 0.928
NR-Aromatase : 0.914
NR-ER : 0.959
NR-ER-LBD : 0.954
NR-PPAR-gamma : 0.978
SR-ARE : 0.892
SR-ATAD5 : 0.491
SR-HSE : 0.899
SR-MMP : 0.984
SR-p53 : 0.96
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.063
t1/2 : 0.571
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