Canonical Smiles : C=C(Cc1=Cc=C(C=C1)O)C(=C)Cc2=Cc=C(C=C2)O
Inchi Key : Vvkzazvvuaffgf-Uhfffaoysa-N
IUPAC : 4-[3-[(4-Hydroxyphenyl)Methyl]-2-Methylidenebut-3-Enyl]Phenol
Pubchem ID : 72388
Smiles : C=C(Cc1ccc(O)cc1)C(=C)Cc1ccc(O)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 266.13
Volume : 299.26
Density : 0.889
nHA : 2
nHD : 2
nRot : 5
nRing : 2
Max Ring : 6
nHet: 2
fChar : 0
nRig : 14
Flexibility : 0.357
Stereo Centers : 0
TPSA : 40.46
logS : -3.353
logP: 3.063
logD7.4 : 2.907
ABSORPTION
Caco-2 Permeability : -4.739
MDCK Permeability : 0.0000303344
Pgp-inhibitor : 0.898
Pgp-substrate : 0
HIA : 0.006
F20% : 0.837
F30% : 0.232
DISTRIBUTION
PPB : 0.944717
VD : 0.488
BBB Penetration : 0.032
Fu : 0.0243123
METABOLISM
CYP 1A2 inhibitor : 0.766
CYP 1A2 substrate : 0.072
CYP 2C19 inhibitor : 0.933
CYP 2C19 substrate : 0.065
CYP 2C9 inhibitor : 0.805
CYP 2C9 substrate : 0.474
CYP 2D6 inhibitor : 0.848
CYP 2D6 substrate : 0.858
CYP 3A4 inhibitor : 0.376
CYP 3A4 substrate : 0.272
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MEDICINAL CHEMISTRY
QED : 0.803
SAscore : 2.256
Fsp : 0.111
MCE-18 : 12
NPscore : 0.578
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.09
H-HT : 0.071
DILI : 0.497
AMES Toxicity : 0.465
Rat Oral Acute Toxicity : 0.079
FDAMDD : 0.114
Skin Sensitization : 0.896
Carcinogencity : 0.533
Eye Corrosion : 0.003
Eye Irritation : 0.316
Respiratory Toxicity : 0.131
Bioconcentration Factor : 1.342
IGC50 : 4.884
LC50FM : 4.982
LC50DM : 4.998
NR-AR : 0.023
NR-AR-LBD: 0.884
NR-AhR : 0.338
NR-Aromatase : 0.165
NR-ER : 0.982
NR-ER-LBD : 0.992
NR-PPAR-gamma : 0.898
SR-ARE : 0.975
SR-ATAD5 : 0.027
SR-HSE : 0.961
SR-MMP : 0.967
SR-p53 : 0.931
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 16.348
t1/2 : 0.91
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