Canonical Smiles : Cc(=Cc1=Cc(=C(C=C1)Oc)Oc)C2(C=C(C(=O)C=C2Oc)Cc=C)Oc
Inchi Key : Vkyzytyfguqbls-Rvdmupibsa-N
IUPAC : 4-[(E)-1-(3,4-Dimethoxyphenyl)Prop-1-En-2-Yl]-4,5-Dimethoxy-2-Prop-2-Enylcyclohexa-2,5-Dien-1-One
Pubchem ID : 5315280
Smiles : C=CCC1=CC(OC)(C(C)=Cc2ccc(OC)c(OC)c2)C(OC)=CC1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 370.18
Volume : 394.815
Density : 0.938
nHA : 5
nHD : 0
nRot : 8
nRing : 2
Max Ring : 6
nHet: 5
fChar : 0
nRig : 15
Flexibility : 0.533
Stereo Centers : 1
TPSA : 53.99
logS : -4.356
logP: 3.263
logD7.4 : 3.236
ABSORPTION
Caco-2 Permeability : -4.657
MDCK Permeability : 0.0000155122
Pgp-inhibitor : 0.999
Pgp-substrate : 0.001
HIA : 0.022
F20% : 0.039
F30% : 0.641
DISTRIBUTION
PPB : 0.899762
VD : 1.148
BBB Penetration : 0.101
Fu : 0.0644737
METABOLISM
CYP 1A2 inhibitor : 0.474
CYP 1A2 substrate : 0.965
CYP 2C19 inhibitor : 0.581
CYP 2C19 substrate : 0.913
CYP 2C9 inhibitor : 0.385
CYP 2C9 substrate : 0.311
CYP 2D6 inhibitor : 0.093
CYP 2D6 substrate : 0.663
CYP 3A4 inhibitor : 0.745
CYP 3A4 substrate : 0.93
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MEDICINAL CHEMISTRY
QED : 0.645
SAscore : 3.689
Fsp : 0.318
MCE-18 : 49.103
NPscore : 1.789
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.085
H-HT : 0.772
DILI : 0.063
AMES Toxicity : 0.016
Rat Oral Acute Toxicity : 0.098
FDAMDD : 0.433
Skin Sensitization : 0.864
Carcinogencity : 0.856
Eye Corrosion : 0.003
Eye Irritation : 0.041
Respiratory Toxicity : 0.974
Bioconcentration Factor : 1.253
IGC50 : 3.222
LC50FM : 4.993
LC50DM : 4.172
NR-AR : 0.828
NR-AR-LBD: 0.582
NR-AhR : 0.92
NR-Aromatase : 0.802
NR-ER : 0.404
NR-ER-LBD : 0.226
NR-PPAR-gamma : 0.005
SR-ARE : 0.854
SR-ATAD5 : 0.429
SR-HSE : 0.127
SR-MMP : 0.42
SR-p53 : 0.881
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 10.647
t1/2 : 0.802
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