Canonical Smiles : Cc(=Ccc1=C(C(=C(C=C1O)Oc)C2=Coc3=Cc4=C(C=Cc(O4)(C)C)C(=C3C2=O)O)O)C
Inchi Key : Zcgbvhbpkbfgfw-Uhfffaoysa-N
IUPAC : 7-[2,4-Dihydroxy-6-Methoxy-3-(3-Methylbut-2-Enyl)Phenyl]-5-Hydroxy-2,2-Dimethylpyrano[3,2-G]Chromen-6-One
Pubchem ID : 44257320
Smiles : COc1cc(O)c(CC=C(C)C)c(O)c1-c1coc2cc3c(c(O)c2c1=O)C=CC(C)(C)O3
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 450.17
Volume : 459.193
Density : 0.98
nHA : 7
nHD : 3
nRot : 4
nRing : 4
Max Ring : 14
nHet: 7
fChar : 0
nRig : 24
Flexibility : 0.167
Stereo Centers : 0
TPSA : 109.36
logS : -2.858
logP: 6.154
logD7.4 : 3.19
ABSORPTION
Caco-2 Permeability : -4.935
MDCK Permeability : 0.0000152017
Pgp-inhibitor : 0.649
Pgp-substrate : 0.015
HIA : 0.152
F20% : 0.06
F30% : 0.01
DISTRIBUTION
PPB : 0.940647
VD : 0.52
BBB Penetration : 0.001
Fu : 0.0729687
METABOLISM
CYP 1A2 inhibitor : 0.304
CYP 1A2 substrate : 0.612
CYP 2C19 inhibitor : 0.731
CYP 2C19 substrate : 0.066
CYP 2C9 inhibitor : 0.87
CYP 2C9 substrate : 0.88
CYP 2D6 inhibitor : 0.739
CYP 2D6 substrate : 0.311
CYP 3A4 inhibitor : 0.257
CYP 3A4 substrate : 0.127
|
|
MEDICINAL CHEMISTRY
QED : 0.464
SAscore : 3.376
Fsp : 0.269
MCE-18 : 57.697
NPscore : 2.677
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 : 0.02
H-HT : 0.882
DILI : 0.867
AMES Toxicity : 0.017
Rat Oral Acute Toxicity : 0.52
FDAMDD : 0.589
Skin Sensitization : 0.734
Carcinogencity : 0.329
Eye Corrosion : 0.003
Eye Irritation : 0.158
Respiratory Toxicity : 0.49
Bioconcentration Factor : 1.17
IGC50 : 4.282
LC50FM : 5.973
LC50DM : 6.502
NR-AR : 0.025
NR-AR-LBD: 0.343
NR-AhR : 0.952
NR-Aromatase : 0.875
NR-ER : 0.819
NR-ER-LBD : 0.842
NR-PPAR-gamma : 0.954
SR-ARE : 0.883
SR-ATAD5 : 0.691
SR-HSE : 0.881
SR-MMP : 0.96
SR-p53 : 0.988
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.135
t1/2 : 0.149
|