Canonical Smiles : Cc=Cc1=Cc(=C(C=C1Oc)Oc)Oc
Inchi Key : Rkfazbxyicvskp-Waywqwqtsa-N
IUPAC : 1,2,4-Trimethoxy-5-[(Z)-Prop-1-Enyl]Benzene
Pubchem ID : 5281758
Smiles : CC=Cc1cc(OC)c(OC)cc1OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 208.11
Volume : 223.377
Density : 0.932
nHA : 3
nHD : 0
nRot : 4
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 7
Flexibility : 0.571
Stereo Centers : 0
TPSA : 27.69
logS : -3.281
logP: 2.849
logD7.4 : 3.051
ABSORPTION
Caco-2 Permeability : -4.587
MDCK Permeability : 0.0000218697
Pgp-inhibitor : 0.908
Pgp-substrate : 0.31
HIA : 0.005
F20% : 0.018
F30% : 0.669
DISTRIBUTION
PPB : 0.895025
VD : 1.446
BBB Penetration : 0.795
Fu : 0.0841677
METABOLISM
CYP 1A2 inhibitor : 0.908
CYP 1A2 substrate : 0.966
CYP 2C19 inhibitor : 0.351
CYP 2C19 substrate : 0.933
CYP 2C9 inhibitor : 0.031
CYP 2C9 substrate : 0.874
CYP 2D6 inhibitor : 0.024
CYP 2D6 substrate : 0.941
CYP 3A4 inhibitor : 0.046
CYP 3A4 substrate : 0.597
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MEDICINAL CHEMISTRY
QED : 0.761
SAscore : 1.959
Fsp : 0.333
MCE-18 : 7
NPscore : 0.429
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 : 0.042
H-HT : 0.271
DILI : 0.71
AMES Toxicity : 0.175
Rat Oral Acute Toxicity : 0.047
FDAMDD : 0.032
Skin Sensitization : 0.932
Carcinogencity : 0.291
Eye Corrosion : 0.454
Eye Irritation : 0.916
Respiratory Toxicity : 0.264
Bioconcentration Factor : 2.535
IGC50 : 2.973
LC50FM : 3.755
LC50DM : 5.08
NR-AR : 0.085
NR-AR-LBD: 0.03
NR-AhR : 0.781
NR-Aromatase : 0.484
NR-ER : 0.031
NR-ER-LBD : 0.019
NR-PPAR-gamma : 0.003
SR-ARE : 0.173
SR-ATAD5 : 0.59
SR-HSE : 0.037
SR-MMP : 0.161
SR-p53 : 0.693
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 10.162
t1/2 : 0.83
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