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Details of : (4E)-7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-4-en-3-one
Canonical Smiles : COC1=C(C=CC(=C1)CCC=CC(=O)CCC2=CC=CC=C2)O
Inchi Key : NOHMOWQGVDSLNY-UXBLZVDNSA-N
IUPAC : (E)-7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-4-en-3-one
Pubchem ID : 5318278
Smiles : COC1=C(C=CC(=C1)CCC=CC(=O)CCC2=CC=CC=C2)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 310.16
Volume : 342.642
Density : 0.905
nHA : 3
nHD : 1
nRot : 8
nRing : 2
Max Ring : 6
nHet: 3
fChar : 0
nRig : 14
Flexibility : 0.571
Stereo Centers : 0
TPSA : 46.53
logS : -3.567
logP: 3.206
logD7.4 : 3.287
ABSORPTION
Caco-2 Permeability : -4.699
MDCK Permeability : 0.0000228293
Pgp-inhibitor : 0.598
Pgp-substrate : 0.006
HIA : 0.008
F20% : 0.015
F30% : 0.014
DISTRIBUTION
PPB : 0.979872
VD : 0.728
BBB Penetration : 0.288
Fu : 0.0148264
METABOLISM
CYP 1A2 inhibitor : 0.965
CYP 1A2 substrate : 0.766
CYP 2C19 inhibitor : 0.963
CYP 2C19 substrate : 0.115
CYP 2C9 inhibitor : 0.896
CYP 2C9 substrate : 0.916
CYP 2D6 inhibitor : 0.848
CYP 2D6 substrate : 0.91
CYP 3A4 inhibitor : 0.822
CYP 3A4 substrate : 0.29
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MEDICINAL CHEMISTRY
QED : 0.747
SAscore : 2.241
Fsp : 0.25
MCE-18 : 11
NPscore : 1.125
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.047
H-HT : 0.165
DILI : 0.085
AMES Toxicity : 0.064
Rat Oral Acute Toxicity : 0.028
FDAMDD : 0.142
Skin Sensitization : 0.653
Carcinogencity : 0.803
Eye Corrosion : 0.007
Eye Irritation : 0.559
Respiratory Toxicity : 0.092
Bioconcentration Factor : 0.988
IGC50 : 4.093
LC50FM : 4.256
LC50DM : 5.304
NR-AR : 0.08
NR-AR-LBD: 0.161
NR-AhR : 0.616
NR-Aromatase : 0.045
NR-ER : 0.403
NR-ER-LBD : 0.029
NR-PPAR-gamma : 0.842
SR-ARE : 0.247
SR-ATAD5 : 0.091
SR-HSE : 0.25
SR-MMP : 0.482
SR-p53 : 0.091
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 14.774
t1/2 : 0.936
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