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Details of : 11,13-Dehydrodesacetyl-Matricarin
Canonical Smiles : CC1=C2C(C3C(C(C1)O)C(=C)C(=O)O3)C(=CC2=O)C
Inchi Key : LLUKLZVIROBDGI-SCUASFONSA-N
IUPAC : (3aR,4S,9aS,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
Pubchem ID : 156302
Smiles : CC1=C2C(C3C(C(C1)O)C(=C)C(=O)O3)C(=CC2=O)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 260.1
Volume : 264.305
Density : 0.984
nHA : 4
nHD : 2
nRot : 0
nRing : 3
Max Ring : 13
nHet: 4
fChar : 0
nRig : 16
Flexibility : 0
Stereo Centers : 2
TPSA : 70.67
logS : -3.422
logP: 2.178
logD7.4 : 1.6
ABSORPTION
Caco-2 Permeability : -4.868
MDCK Permeability : 0.00000651941
Pgp-inhibitor : 0
Pgp-substrate : 0.359
HIA : 0.022
F20% : 0.002
F30% : 0.007
DISTRIBUTION
PPB : 0.918765
VD : 0.923
BBB Penetration : 0.055
Fu : 0.0533003
METABOLISM
CYP 1A2 inhibitor : 0.358
CYP 1A2 substrate : 0.924
CYP 2C19 inhibitor : 0.027
CYP 2C19 substrate : 0.675
CYP 2C9 inhibitor : 0.167
CYP 2C9 substrate : 0.796
CYP 2D6 inhibitor : 0.014
CYP 2D6 substrate : 0.216
CYP 3A4 inhibitor : 0.059
CYP 3A4 substrate : 0.165
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MEDICINAL CHEMISTRY
QED : 0.764
SAscore : 4.027
Fsp : 0.4
MCE-18 : 62.429
NPscore : 1.703
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.003
H-HT : 0.338
DILI : 0.921
AMES Toxicity : 0.112
Rat Oral Acute Toxicity : 0.67
FDAMDD : 0.771
Skin Sensitization : 0.502
Carcinogencity : 0.675
Eye Corrosion : 0.004
Eye Irritation : 0.157
Respiratory Toxicity : 0.572
Bioconcentration Factor : 0.737
IGC50 : 3.79
LC50FM : 5.069
LC50DM : 5.149
NR-AR : 0.445
NR-AR-LBD: 0.005
NR-AhR : 0.934
NR-Aromatase : 0.937
NR-ER : 0.18
NR-ER-LBD : 0.032
NR-PPAR-gamma : 0.6
SR-ARE : 0.379
SR-ATAD5 : 0.006
SR-HSE : 0.015
SR-MMP : 0.651
SR-p53 : 0.095
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.539
t1/2 : 0.426
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