Canonical Smiles : Cc1C(C(C(C(O1)Oc2C(Oc3=Cc(=Cc(=C3C2=O)O)O)C4=Cc(=C(C=C4)O)O)O)O)O
Inchi Key : Zrogccbnzbklel-Xexnsljosa-N
IUPAC : (2S,3R)-2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxy-2,3-Dihydrochromen-4-One
Pubchem ID : 10114809
Smiles : CC1OC(OC2C(=O)c3c(O)cc(O)cc3OC2c2ccc(O)c(O)c2)C(O)C(O)C1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 450.12
Volume : 415.784
Density : 1.083
nHA : 11
nHD : 7
nRot : 3
nRing : 4
Max Ring : 10
nHet: 11
fChar : 0
nRig : 24
Flexibility : 0.125
Stereo Centers : 7
TPSA : 186.37
logS : -3.871
logP: -0.101
logD7.4 : 1.113
ABSORPTION
Caco-2 Permeability : -6.495
MDCK Permeability : 0.00000798265
Pgp-inhibitor : 0.002
Pgp-substrate : 0.044
HIA : 0.761
F20% : 0.029
F30% : 0.998
DISTRIBUTION
PPB : 0.915013
VD : 0.611
BBB Penetration : 0.066
Fu : 0.11618
METABOLISM
CYP 1A2 inhibitor : 0.028
CYP 1A2 substrate : 0.058
CYP 2C19 inhibitor : 0.031
CYP 2C19 substrate : 0.056
CYP 2C9 inhibitor : 0.025
CYP 2C9 substrate : 0.595
CYP 2D6 inhibitor : 0.09
CYP 2D6 substrate : 0.214
CYP 3A4 inhibitor : 0.278
CYP 3A4 substrate : 0.129
|
|
MEDICINAL CHEMISTRY
QED : 0.313
SAscore : 4.35
Fsp : 0.381
MCE-18 : 94.034
NPscore : 2.509
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.01
H-HT : 0.103
DILI : 0.957
AMES Toxicity : 0.732
Rat Oral Acute Toxicity : 0.101
FDAMDD : 0.016
Skin Sensitization : 0.276
Carcinogencity : 0.246
Eye Corrosion : 0.003
Eye Irritation : 0.134
Respiratory Toxicity : 0.028
Bioconcentration Factor : 0.886
IGC50 : 4.45
LC50FM : 5.695
LC50DM : 5.894
NR-AR : 0.01
NR-AR-LBD: 0.537
NR-AhR : 0.873
NR-Aromatase : 0.422
NR-ER : 0.256
NR-ER-LBD : 0.639
NR-PPAR-gamma : 0.918
SR-ARE : 0.476
SR-ATAD5 : 0.589
SR-HSE : 0.884
SR-MMP : 0.888
SR-p53 : 0.699
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 11
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 3.84
t1/2 : 0.452
|