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Details of : 1-NITROPROPANE
Canonical Smiles : CCC[N+](=O)[O-]
Inchi Key : JSZOAYXJRCEYSX-UHFFFAOYSA-N
IUPAC : 1-nitropropane
Pubchem ID : 7903
Smiles : CCC[N+](=O)[O-]
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 89.05
Volume : 86.385
Density : 1.031
nHA : 3
nHD : 0
nRot : 2
nRing : 0
Max Ring : 0
nHet: 3
fChar : 0
nRig : 1
Flexibility : 2
Stereo Centers : 0
TPSA : 43.14
logS : -0.874
logP: 0.829
logD7.4 : 1.063
ABSORPTION
Caco-2 Permeability : -4.208
MDCK Permeability : 0.000320138
Pgp-inhibitor : 0
Pgp-substrate : 0.006
HIA : 0.003
F20% : 0.004
F30% : 0.003
DISTRIBUTION
PPB : 0.478407
VD : 0.754
BBB Penetration : 0.937
Fu : 0.650575
METABOLISM
CYP 1A2 inhibitor : 0.361
CYP 1A2 substrate : 0.627
CYP 2C19 inhibitor : 0.155
CYP 2C19 substrate : 0.762
CYP 2C9 inhibitor : 0.016
CYP 2C9 substrate : 0.426
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.552
CYP 3A4 inhibitor : 0.008
CYP 3A4 substrate : 0.188
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MEDICINAL CHEMISTRY
QED : 0.368
SAscore : 2.989
Fsp : 1
MCE-18 : 0
NPscore : -0.335
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 : 0.046
H-HT : 0.753
DILI : 0.047
AMES Toxicity : 0.334
Rat Oral Acute Toxicity : 0.763
FDAMDD : 0.114
Skin Sensitization : 0.85
Carcinogencity : 0.532
Eye Corrosion : 0.95
Eye Irritation : 0.987
Respiratory Toxicity : 0.793
Bioconcentration Factor : 0.539
IGC50 : 2.267
LC50FM : 3.058
LC50DM : 3.309
NR-AR : 0.114
NR-AR-LBD: 0.009
NR-AhR : 0.011
NR-Aromatase : 0.006
NR-ER : 0.144
NR-ER-LBD : 0.013
NR-PPAR-gamma : 0.003
SR-ARE : 0.055
SR-ATAD5 : 0.011
SR-HSE : 0.02
SR-MMP : 0.006
SR-p53 : 0.006
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.651
t1/2 : 0.769
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