Canonical Smiles : C1Cc2=C(C=C(C=C2)O)Oc1C3=Cc=C(C=C3)O
Inchi Key : Yxmlgighgpseka-Aweznqclsa-N
IUPAC : (2S)-2-(4-Hydroxyphenyl)-3,4-Dihydro-2H-Chromen-7-Ol
Pubchem ID : 158280
Smiles : Oc1ccc(C2CCc3ccc(O)cc3O2)cc1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 242.09
Volume : 252.879
Density : 0.957
nHA : 3
nHD : 2
nRot : 1
nRing : 3
Max Ring : 10
nHet: 3
fChar : 0
nRig : 17
Flexibility : 0.059
Stereo Centers : 1
TPSA : 49.69
logS : -3.327
logP: 3.116
logD7.4 : 3.102
ABSORPTION
Caco-2 Permeability : -4.691
MDCK Permeability : 0.0000111595
Pgp-inhibitor : 0.005
Pgp-substrate : 0.001
HIA : 0.012
F20% : 0.967
F30% : 0.992
DISTRIBUTION
PPB : 0.966263
VD : 1.111
BBB Penetration : 0.07
Fu : 0.0314609
METABOLISM
CYP 1A2 inhibitor : 0.953
CYP 1A2 substrate : 0.741
CYP 2C19 inhibitor : 0.961
CYP 2C19 substrate : 0.128
CYP 2C9 inhibitor : 0.796
CYP 2C9 substrate : 0.967
CYP 2D6 inhibitor : 0.901
CYP 2D6 substrate : 0.919
CYP 3A4 inhibitor : 0.774
CYP 3A4 substrate : 0.366
|
|
MEDICINAL CHEMISTRY
QED : 0.807
SAscore : 2.621
Fsp : 0.2
MCE-18 : 50
NPscore : 1.268
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.062
H-HT : 0.052
DILI : 0.033
AMES Toxicity : 0.403
Rat Oral Acute Toxicity : 0.203
FDAMDD : 0.529
Skin Sensitization : 0.923
Carcinogencity : 0.662
Eye Corrosion : 0.025
Eye Irritation : 0.947
Respiratory Toxicity : 0.127
Bioconcentration Factor : 1.489
IGC50 : 4.833
LC50FM : 5.251
LC50DM : 5.346
NR-AR : 0.354
NR-AR-LBD: 0.2
NR-AhR : 0.825
NR-Aromatase : 0.642
NR-ER : 0.964
NR-ER-LBD : 0.985
NR-PPAR-gamma : 0.348
SR-ARE : 0.858
SR-ATAD5 : 0.223
SR-HSE : 0.776
SR-MMP : 0.958
SR-p53 : 0.764
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 16.437
t1/2 : 0.757
|