Canonical Smiles : C1=CC(=C2C3=C1C=C4C(=C(OC4=O)O)C3=C5C=C(C(=O)C=C5O2)O)O
Inchi Key : MEOQOWCGTYZMEN-UHFFFAOYSA-N
IUPAC : 3,11,17-trihydroxy-4,13-dioxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(19),2,6,8(20),9,11,14,17-octaene-5,16-dione
Pubchem ID : 135858870
Smiles : C1=CC(=C2C3=C1C=C4C(=C(OC4=O)O)C3=C5C=C(C(=O)C=C5O2)O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 336.03
Volume : 312.269
Density : 1.076
nHA : 7
nHD : 3
nRot : 0
nRing : 5
Max Ring : 19
nHet: 7
fChar : 0
nRig : 26
Flexibility : 0
Stereo Centers : 0
TPSA : 121.11
logS : -5.612
logP: 2.703
logD7.4 : 1.552
ABSORPTION
Caco-2 Permeability : -5.164
MDCK Permeability : 0.00000623828
Pgp-inhibitor : 0
Pgp-substrate : 0.005
HIA : 0.178
F20% : 0.028
F30% : 0.998
DISTRIBUTION
PPB : 0.775932
VD : 0.808
BBB Penetration : 0.007
Fu : 0.232076
METABOLISM
CYP 1A2 inhibitor : 0.931
CYP 1A2 substrate : 0.12
CYP 2C19 inhibitor : 0.023
CYP 2C19 substrate : 0.051
CYP 2C9 inhibitor : 0.196
CYP 2C9 substrate : 0.151
CYP 2D6 inhibitor : 0.071
CYP 2D6 substrate : 0.144
CYP 3A4 inhibitor : 0.078
CYP 3A4 substrate : 0.016
|
|
MEDICINAL CHEMISTRY
QED : 0.294
SAscore : 3.43
Fsp : 0
MCE-18 : 28
NPscore : 0.943
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.001
H-HT : 0.319
DILI : 0.982
AMES Toxicity : 0.327
Rat Oral Acute Toxicity : 0.535
FDAMDD : 0.916
Skin Sensitization : 0.824
Carcinogencity : 0.85
Eye Corrosion : 0.004
Eye Irritation : 0.396
Respiratory Toxicity : 0.108
Bioconcentration Factor : 0.747
IGC50 : 4.003
LC50FM : 5.024
LC50DM : 5.366
NR-AR : 0.016
NR-AR-LBD: 0.847
NR-AhR : 0.988
NR-Aromatase : 0.907
NR-ER : 0.639
NR-ER-LBD : 0.537
NR-PPAR-gamma : 0.905
SR-ARE : 0.905
SR-ATAD5 : 0.668
SR-HSE : 0.208
SR-MMP : 0.946
SR-p53 : 0.968
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 2
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 2.838
t1/2 : 0.695
|