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Details of : Â Benzaldehyde-Dimethylacetal
Canonical Smiles : COC(C1=C(C=CC(=C1)OCC2=CC=CC=C2)Br)OC
Inchi Key : NOEPGXSKZHZDTK-UHFFFAOYSA-N
IUPAC : 1-bromo-2-(dimethoxymethyl)-4-phenylmethoxybenzene
Pubchem ID : 18398840
Smiles : COC(C1=C(C=CC(=C1)OCC2=CC=CC=C2)Br)OC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 336.04
Volume : 298.015
Density : 1.128
nHA : 3
nHD : 0
nRot : 6
nRing : 2
Max Ring : 6
nHet: 4
fChar : 0
nRig : 12
Flexibility : 0.5
Stereo Centers : 0
TPSA : 27.69
logS : -4.56
logP: 3.596
logD7.4 : 3.351
ABSORPTION
Caco-2 Permeability : -4.398
MDCK Permeability : 0.0000150505
Pgp-inhibitor : 0.88
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.002
F30% : 0.025
DISTRIBUTION
PPB : 0.974313
VD : 1.192
BBB Penetration : 0.436
Fu : 0.0188388
METABOLISM
CYP 1A2 inhibitor : 0.474
CYP 1A2 substrate : 0.852
CYP 2C19 inhibitor : 0.9
CYP 2C19 substrate : 0.474
CYP 2C9 inhibitor : 0.805
CYP 2C9 substrate : 0.113
CYP 2D6 inhibitor : 0.074
CYP 2D6 substrate : 0.41
CYP 3A4 inhibitor : 0.041
CYP 3A4 substrate : 0.575
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MEDICINAL CHEMISTRY
QED : 0.735
SAscore : 2.069
Fsp : 0.25
MCE-18 : 11
NPscore : -0.56
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.035
H-HT : 0.052
DILI : 0.899
AMES Toxicity : 0.363
Rat Oral Acute Toxicity : 0.062
FDAMDD : 0.423
Skin Sensitization : 0.484
Carcinogencity : 0.615
Eye Corrosion : 0.01
Eye Irritation : 0.971
Respiratory Toxicity : 0.024
Bioconcentration Factor : 2.057
IGC50 : 4.243
LC50FM : 5.341
LC50DM : 6.099
NR-AR : 0.012
NR-AR-LBD: 0.039
NR-AhR : 0.083
NR-Aromatase : 0.16
NR-ER : 0.638
NR-ER-LBD : 0.802
NR-PPAR-gamma : 0.003
SR-ARE : 0.051
SR-ATAD5 : 0.013
SR-HSE : 0.015
SR-MMP : 0.763
SR-p53 : 0.829
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.883
t1/2 : 0.105
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