Canonical Smiles : Coc1=C2C(=C(C(=C1)Cc=C)Oc)Oco2
Inchi Key : Qqrsphjooxualr-Uhfffaoysa-N
IUPAC : 4,7-Dimethoxy-5-Prop-2-Enyl-1,3-Benzodioxole
Pubchem ID : 10659
Smiles : C=CCc1cc(OC)c2c(c1OC)OCO2
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 222.09
Volume : 223.61
Density : 0.993
nHA : 4
nHD : 0
nRot : 4
nRing : 2
Max Ring : 9
nHet: 4
fChar : 0
nRig : 11
Flexibility : 0.364
Stereo Centers : 0
TPSA : 36.92
logS : -2.885
logP: 2.472
logD7.4 : 2.605
ABSORPTION
Caco-2 Permeability : -4.479
MDCK Permeability : 0.0000238562
Pgp-inhibitor : 0.057
Pgp-substrate : 0
HIA : 0.002
F20% : 0.007
F30% : 0.014
DISTRIBUTION
PPB : 0.890192
VD : 1.072
BBB Penetration : 0.368
Fu : 0.0548546
METABOLISM
CYP 1A2 inhibitor : 0.972
CYP 1A2 substrate : 0.909
CYP 2C19 inhibitor : 0.899
CYP 2C19 substrate : 0.867
CYP 2C9 inhibitor : 0.094
CYP 2C9 substrate : 0.908
CYP 2D6 inhibitor : 0.917
CYP 2D6 substrate : 0.92
CYP 3A4 inhibitor : 0.914
CYP 3A4 substrate : 0.45
|
|
MEDICINAL CHEMISTRY
QED : 0.731
SAscore : 2.556
Fsp : 0.333
MCE-18 : 23.375
NPscore : 0.951
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.02
H-HT : 0.043
DILI : 0.031
AMES Toxicity : 0.045
Rat Oral Acute Toxicity : 0.022
FDAMDD : 0.051
Skin Sensitization : 0.895
Carcinogencity : 0.939
Eye Corrosion : 0.096
Eye Irritation : 0.832
Respiratory Toxicity : 0.235
Bioconcentration Factor : 2.765
IGC50 : 2.442
LC50FM : 3.721
LC50DM : 5.553
NR-AR : 0.036
NR-AR-LBD: 0.141
NR-AhR : 0.894
NR-Aromatase : 0.145
NR-ER : 0.087
NR-ER-LBD : 0.013
NR-PPAR-gamma : 0.005
SR-ARE : 0.087
SR-ATAD5 : 0.339
SR-HSE : 0.129
SR-MMP : 0.204
SR-p53 : 0.684
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 9.772
t1/2 : 0.521
|