Canonical Smiles : C(Cn)Cncccn
Inchi Key : Otbhhupvcylgqo-Uhfffaoysa-N
IUPAC : N'-(3-Aminopropyl)Propane-1,3-Diamine
Pubchem ID : 5942
Smiles : NCCCNCCCN
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 131.14
Volume : 145.323
Density : 0.902
nHA : 3
nHD : 5
nRot : 6
nRing : 0
Max Ring : 0
nHet: 3
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 64.07
logS : 0.915
logP: -1.448
logD7.4 : -2.269
ABSORPTION
Caco-2 Permeability : -6.336
MDCK Permeability : 0.0000230493
Pgp-inhibitor : 0.058
Pgp-substrate : 0.974
HIA : 0.07
F20% : 0.01
F30% : 0.008
DISTRIBUTION
PPB : 0.205733
VD : 0.912
BBB Penetration : 0.208
Fu : 0.894162
METABOLISM
CYP 1A2 inhibitor : 0.008
CYP 1A2 substrate : 0.054
CYP 2C19 inhibitor : 0.015
CYP 2C19 substrate : 0.138
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.052
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.888
CYP 3A4 inhibitor : 0.002
CYP 3A4 substrate : 0.197
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MEDICINAL CHEMISTRY
QED : 0.417
SAscore : 2.203
Fsp : 1
MCE-18 : 0
NPscore : 0.166
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 : 0.04
H-HT : 0.115
DILI : 0.029
AMES Toxicity : 0.072
Rat Oral Acute Toxicity : 0.227
FDAMDD : 0.141
Skin Sensitization : 0.935
Carcinogencity : 0.027
Eye Corrosion : 0.995
Eye Irritation : 0.075
Respiratory Toxicity : 0.678
Bioconcentration Factor : 0.047
IGC50 : 2.166
LC50FM : 2.202
LC50DM : 3.691
NR-AR : 0.021
NR-AR-LBD: 0.002
NR-AhR : 0.008
NR-Aromatase : 0.006
NR-ER : 0.062
NR-ER-LBD : 0.004
NR-PPAR-gamma : 0.003
SR-ARE : 0.128
SR-ATAD5 : 0.011
SR-HSE : 0.579
SR-MMP : 0.005
SR-p53 : 0.006
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 5.542
t1/2 : 0.335
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