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Details of : 2’-hydroxy cinnamaldehyde
Canonical Smiles : COC(=CC1=C(C(=CC(=C1)[N+](=O)[O-])Br)O)C=O
Inchi Key : FCIADOMVPKJAEA-UHFFFAOYSA-N
IUPAC : 3-(3-bromo-2-hydroxy-5-nitrophenyl)-2-methoxyprop-2-enal
Pubchem ID : 129790291
Smiles : COC(C=O)=Cc1cc([N+](=O)[O-])cc(Br)c1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 300.96
Volume : 231.373
Density : 1.301
nHA : 6
nHD : 1
nRot : 4
nRing : 1
Max Ring : 6
nHet: 7
fChar : 0
nRig : 9
Flexibility : 0.444
Stereo Centers : 0
TPSA : 89.67
logS : -3.808
logP: 2.488
logD7.4 : 1.891
ABSORPTION
Caco-2 Permeability : -4.499
MDCK Permeability : 0.0000712829
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.134
F20% : 0.233
F30% : 0.282
DISTRIBUTION
PPB : 0.957681
VD : 0.645
BBB Penetration : 0.685
Fu : 0.0244915
METABOLISM
CYP 1A2 inhibitor : 0.96
CYP 1A2 substrate : 0.593
CYP 2C19 inhibitor : 0.546
CYP 2C19 substrate : 0.39
CYP 2C9 inhibitor : 0.354
CYP 2C9 substrate : 0.835
CYP 2D6 inhibitor : 0.152
CYP 2D6 substrate : 0.33
CYP 3A4 inhibitor : 0.316
CYP 3A4 substrate : 0.148
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MEDICINAL CHEMISTRY
QED : 0.303
SAscore : 3.059
Fsp : 0.1
MCE-18 : 9
NPscore : -0.331
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 6
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.02
H-HT : 0.882
DILI : 0.417
AMES Toxicity : 0.842
Rat Oral Acute Toxicity : 0.761
FDAMDD : 0.858
Skin Sensitization : 0.937
Carcinogencity : 0.814
Eye Corrosion : 0.699
Eye Irritation : 0.78
Respiratory Toxicity : 0.883
Bioconcentration Factor : 0.456
IGC50 : 3.806
LC50FM : 4.503
LC50DM : 5.436
NR-AR : 0.01
NR-AR-LBD: 0.299
NR-AhR : 0.733
NR-Aromatase : 0.759
NR-ER : 0.358
NR-ER-LBD : 0.278
NR-PPAR-gamma : 0.474
SR-ARE : 0.916
SR-ATAD5 : 0.741
SR-HSE : 0.691
SR-MMP : 0.934
SR-p53 : 0.922
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 6
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 3
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 6
EXCRETION
CL : 1.321
t1/2 : 0.643
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