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Details of : 1-Propanamine (CAS) n-Propylamine
Canonical Smiles : COCCCN
Inchi Key : FAXDZWQIWUSWJH-UHFFFAOYSA-N
IUPAC : 3-methoxypropan-1-amine
Pubchem ID : 1672
Smiles : COCCCN
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 89.08
Volume : 97.527
Density : 0.913
nHA : 2
nHD : 2
nRot : 3
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 35.25
logS : 1.134
logP: -0.56
logD7.4 : -1.268
ABSORPTION
Caco-2 Permeability : -5.011
MDCK Permeability : 0.000518088
Pgp-inhibitor : 0
Pgp-substrate : 0.027
HIA : 0.011
F20% : 0.004
F30% : 0.002
DISTRIBUTION
PPB : 0.0595949
VD : 1.06
BBB Penetration : 0.348
Fu : 0.903987
METABOLISM
CYP 1A2 inhibitor : 0.028
CYP 1A2 substrate : 0.532
CYP 2C19 inhibitor : 0.02
CYP 2C19 substrate : 0.707
CYP 2C9 inhibitor : 0.003
CYP 2C9 substrate : 0.147
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.59
CYP 3A4 inhibitor : 0.004
CYP 3A4 substrate : 0.259
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MEDICINAL CHEMISTRY
QED : 0.493
SAscore : 1.938
Fsp : 1
MCE-18 : 0
NPscore : 0.314
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 : 0.036
H-HT : 0.163
DILI : 0.024
AMES Toxicity : 0.067
Rat Oral Acute Toxicity : 0.573
FDAMDD : 0.022
Skin Sensitization : 0.715
Carcinogencity : 0.496
Eye Corrosion : 0.991
Eye Irritation : 0.411
Respiratory Toxicity : 0.89
Bioconcentration Factor : 0.123
IGC50 : 1.65
LC50FM : 2.02
LC50DM : 3.33
NR-AR : 0.052
NR-AR-LBD: 0.004
NR-AhR : 0.009
NR-Aromatase : 0.009
NR-ER : 0.073
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.002
SR-ARE : 0.026
SR-ATAD5 : 0.009
SR-HSE : 0.26
SR-MMP : 0.004
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 6.219
t1/2 : 0.508
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