Canonical Smiles : Cc1C(C(C(C(O1)Oc2=C(Oc3=Cc(=Cc(=C3C2=O)O)O)C4=Cc=C(C=C4)O)O)O)O
Inchi Key : Soslmhzojatccp-Aeizvzfysa-N
IUPAC : 5,7-Dihydroxy-2-(4-Hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxychromen-4-One
Pubchem ID : 5316673
Smiles : CC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 432.11
Volume : 404.357
Density : 1.069
nHA : 10
nHD : 6
nRot : 3
nRing : 4
Max Ring : 10
nHet: 10
fChar : 0
nRig : 24
Flexibility : 0.125
Stereo Centers : 5
TPSA : 170.05
logS : -4.013
logP: 1.233
logD7.4 : 1.898
ABSORPTION
Caco-2 Permeability : -5.962
MDCK Permeability : 0.00000721428
Pgp-inhibitor : 0.002
Pgp-substrate : 0.587
HIA : 0.256
F20% : 0.018
F30% : 0.988
DISTRIBUTION
PPB : 0.912297
VD : 0.921
BBB Penetration : 0.015
Fu : 0.086972
METABOLISM
CYP 1A2 inhibitor : 0.095
CYP 1A2 substrate : 0.062
CYP 2C19 inhibitor : 0.024
CYP 2C19 substrate : 0.056
CYP 2C9 inhibitor : 0.045
CYP 2C9 substrate : 0.824
CYP 2D6 inhibitor : 0.227
CYP 2D6 substrate : 0.221
CYP 3A4 inhibitor : 0.081
CYP 3A4 substrate : 0.031
|
|
MEDICINAL CHEMISTRY
QED : 0.348
SAscore : 3.883
Fsp : 0.286
MCE-18 : 87.63
NPscore : 2.075
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 : 0.018
H-HT : 0.106
DILI : 0.978
AMES Toxicity : 0.782
Rat Oral Acute Toxicity : 0.107
FDAMDD : 0.045
Skin Sensitization : 0.063
Carcinogencity : 0.218
Eye Corrosion : 0.003
Eye Irritation : 0.031
Respiratory Toxicity : 0.041
Bioconcentration Factor : 0.868
IGC50 : 4.18
LC50FM : 5.173
LC50DM : 5.425
NR-AR : 0.119
NR-AR-LBD: 0.576
NR-AhR : 0.93
NR-Aromatase : 0.946
NR-ER : 0.567
NR-ER-LBD : 0.87
NR-PPAR-gamma : 0.95
SR-ARE : 0.65
SR-ATAD5 : 0.209
SR-HSE : 0.451
SR-MMP : 0.901
SR-p53 : 0.873
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 4.856
t1/2 : 0.676
|