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Details of : 1-Allyl-2,3,4,5-Tetramethoxybenzene
Canonical Smiles : COC1=C(C(=C(C(=C1)CC=C)OC)OC)OC
Inchi Key : HRAXJWRHSUTMCS-UHFFFAOYSA-N
IUPAC : 1,2,3,4-tetramethoxy-5-prop-2-enylbenzene
Pubchem ID : 617233
Smiles : COC1=C(C(=C(C(=C1)CC=C)OC)OC)OC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 238.12
Volume : 249.463
Density : 0.955
nHA : 4
nHD : 0
nRot : 6
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 7
Flexibility : 0.857
Stereo Centers : 0
TPSA : 36.92
logS : -2.542
logP: 2.323
logD7.4 : 2.542
ABSORPTION
Caco-2 Permeability : -4.482
MDCK Permeability : 0.0000194285
Pgp-inhibitor : 0.099
Pgp-substrate : 0
HIA : 0.004
F20% : 0.005
F30% : 0.014
DISTRIBUTION
PPB : 0.806435
VD : 0.846
BBB Penetration : 0.544
Fu : 0.128217
METABOLISM
CYP 1A2 inhibitor : 0.775
CYP 1A2 substrate : 0.973
CYP 2C19 inhibitor : 0.481
CYP 2C19 substrate : 0.923
CYP 2C9 inhibitor : 0.047
CYP 2C9 substrate : 0.87
CYP 2D6 inhibitor : 0.035
CYP 2D6 substrate : 0.916
CYP 3A4 inhibitor : 0.269
CYP 3A4 substrate : 0.706
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MEDICINAL CHEMISTRY
QED : 0.713
SAscore : 2.178
Fsp : 0.385
MCE-18 : 8
NPscore : 0.597
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.091
H-HT : 0.043
DILI : 0.031
AMES Toxicity : 0.06
Rat Oral Acute Toxicity : 0.097
FDAMDD : 0.036
Skin Sensitization : 0.874
Carcinogencity : 0.391
Eye Corrosion : 0.027
Eye Irritation : 0.731
Respiratory Toxicity : 0.051
Bioconcentration Factor : 2.941
IGC50 : 2.186
LC50FM : 3.751
LC50DM : 5.86
NR-AR : 0.161
NR-AR-LBD: 0.059
NR-AhR : 0.286
NR-Aromatase : 0.593
NR-ER : 0.018
NR-ER-LBD : 0.016
NR-PPAR-gamma : 0.01
SR-ARE : 0.111
SR-ATAD5 : 0.465
SR-HSE : 0.115
SR-MMP : 0.053
SR-p53 : 0.251
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.686
t1/2 : 0.717
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