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Details of : Formaldoxime
Canonical Smiles : C=No
Inchi Key : Sqdfhqjtawcfib-Uhfffaoysa-N
IUPAC : N-Methylidenehydroxylamine
Pubchem ID : 6350
Smiles : C=NO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 45.02
Volume : 43.003
Density : 1.047
nHA : 2
nHD : 1
nRot : 0
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 0
Stereo Centers : 0
TPSA : 32.59
logS : 0.845
logP: -0.064
logD7.4 : -0.39
ABSORPTION
Caco-2 Permeability : -4.621
MDCK Permeability : 0.000139238
Pgp-inhibitor : 0
Pgp-substrate : 0.016
HIA : 0.038
F20% : 0.081
F30% : 0.671
DISTRIBUTION
PPB : 0.308586
VD : 0.913
BBB Penetration : 0.992
Fu : 0.755761
METABOLISM
CYP 1A2 inhibitor : 0.108
CYP 1A2 substrate : 0.184
CYP 2C19 inhibitor : 0.053
CYP 2C19 substrate : 0.092
CYP 2C9 inhibitor : 0.007
CYP 2C9 substrate : 0.246
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.196
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.139
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MEDICINAL CHEMISTRY
QED : 0.233
SAscore : 4.028
Fsp : 0
MCE-18 : 0
NPscore : 0.605
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.03
H-HT : 0.044
DILI : 0.037
AMES Toxicity : 0.07
Rat Oral Acute Toxicity : 0.895
FDAMDD : 0.02
Skin Sensitization : 0.316
Carcinogencity : 0.853
Eye Corrosion : 0.992
Eye Irritation : 0.991
Respiratory Toxicity : 0.235
Bioconcentration Factor : 0.522
IGC50 : 1.659
LC50FM : 2.429
LC50DM : 2.66
NR-AR : 0.017
NR-AR-LBD: 0.003
NR-AhR : 0.027
NR-Aromatase : 0.003
NR-ER : 0.07
NR-ER-LBD : 0.004
NR-PPAR-gamma : 0.002
SR-ARE : 0.02
SR-ATAD5 : 0.047
SR-HSE : 0.013
SR-MMP : 0.008
SR-p53 : 0.01
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 5.479
t1/2 : 0.706
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