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Details of : N-methyl- (CAS) Nmethylformamide Methylformamide
Canonical Smiles : CNC=O
Inchi Key : ATHHXGZTWNVVOU-UHFFFAOYSA-N
IUPAC : N-methylformamide
Pubchem ID : 31254
Smiles : CNC=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 59.04
Volume : 60.299
Density : 0.979
nHA : 2
nHD : 1
nRot : 1
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 1
Stereo Centers : 0
TPSA : 29.1
logS : 0.966
logP: -0.836
logD7.4 : -0.559
ABSORPTION
Caco-2 Permeability : -4.694
MDCK Permeability : 0.000668531
Pgp-inhibitor : 0
Pgp-substrate : 0.008
HIA : 0.009
F20% : 0.005
F30% : 0.005
DISTRIBUTION
PPB : 0.106701
VD : 1.571
BBB Penetration : 0.796
Fu : 0.899232
METABOLISM
CYP 1A2 inhibitor : 0.138
CYP 1A2 substrate : 0.391
CYP 2C19 inhibitor : 0.058
CYP 2C19 substrate : 0.499
CYP 2C9 inhibitor : 0.014
CYP 2C9 substrate : 0.738
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.774
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.134
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MEDICINAL CHEMISTRY
QED : 0.4
SAscore : 3.194
Fsp : 0.5
MCE-18 : 0
NPscore : 0.554
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.009
H-HT : 0.074
DILI : 0.039
AMES Toxicity : 0.059
Rat Oral Acute Toxicity : 0.014
FDAMDD : 0.035
Skin Sensitization : 0.273
Carcinogencity : 0.021
Eye Corrosion : 0.016
Eye Irritation : 0.584
Respiratory Toxicity : 0.176
Bioconcentration Factor : 0.266
IGC50 : 1.7
LC50FM : 2.219
LC50DM : 2.368
NR-AR : 0.009
NR-AR-LBD: 0.002
NR-AhR : 0.006
NR-Aromatase : 0.004
NR-ER : 0.082
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.002
SR-ARE : 0.015
SR-ATAD5 : 0.01
SR-HSE : 0.005
SR-MMP : 0.003
SR-p53 : 0.003
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 : 1
EXCRETION
CL : 4.999
t1/2 : 0.841
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