Canonical Smiles : Coc1=C(C=C2C(C(C(Cc2=C1)Co)Co)C3=Cc(=C(C=C3)O)Oc)O
Inchi Key : Ogfxbixjcwauch-Kphuokfysa-N
IUPAC : (6R,7R,8S)-8-(4-Hydroxy-3-Methoxyphenyl)-6,7-Bis(Hydroxymethyl)-3-Methoxy-5,6,7,8-Tetrahydronaphthalen-2-Ol
Pubchem ID : 160521
Smiles : COc1cc(C2c3cc(O)c(OC)cc3CC(CO)C2CO)ccc1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 360.16
Volume : 365.729
Density : 0.985
nHA : 6
nHD : 4
nRot : 5
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 17
Flexibility : 0.294
Stereo Centers : 3
TPSA : 99.38
logS : -3.392
logP: 1.507
logD7.4 : 1.925
ABSORPTION
Caco-2 Permeability : -4.742
MDCK Permeability : 0.00000516275
Pgp-inhibitor : 0.001
Pgp-substrate : 0.183
HIA : 0.303
F20% : 0.114
F30% : 0.016
DISTRIBUTION
PPB : 0.956657
VD : 0.642
BBB Penetration : 0.04
Fu : 0.0391641
METABOLISM
CYP 1A2 inhibitor : 0.063
CYP 1A2 substrate : 0.932
CYP 2C19 inhibitor : 0.028
CYP 2C19 substrate : 0.811
CYP 2C9 inhibitor : 0.07
CYP 2C9 substrate : 0.761
CYP 2D6 inhibitor : 0.128
CYP 2D6 substrate : 0.891
CYP 3A4 inhibitor : 0.458
CYP 3A4 substrate : 0.768
|
|
MEDICINAL CHEMISTRY
QED : 0.651
SAscore : 3.53
Fsp : 0.4
MCE-18 : 62.429
NPscore : 1.775
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.023
H-HT : 0.228
DILI : 0.127
AMES Toxicity : 0.125
Rat Oral Acute Toxicity : 0.15
FDAMDD : 0.846
Skin Sensitization : 0.19
Carcinogencity : 0.048
Eye Corrosion : 0.003
Eye Irritation : 0.061
Respiratory Toxicity : 0.251
Bioconcentration Factor : 1.138
IGC50 : 4.454
LC50FM : 4.22
LC50DM : 5.791
NR-AR : 0.259
NR-AR-LBD: 0.088
NR-AhR : 0.683
NR-Aromatase : 0.852
NR-ER : 0.16
NR-ER-LBD : 0.354
NR-PPAR-gamma : 0.019
SR-ARE : 0.325
SR-ATAD5 : 0.164
SR-HSE : 0.771
SR-MMP : 0.811
SR-p53 : 0.48
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 13.608
t1/2 : 0.755
|