Canonical Smiles : C(Ccncccn)Cncccn
Inchi Key : Pfnffqxmrsdohw-Uhfffaoysa-N
IUPAC : N,N'-Bis(3-Aminopropyl)Butane-1,4-Diamine
Pubchem ID : 1103
Smiles : NCCCNCCCCNCCCN
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 202.22
Volume : 225.503
Density : 0.897
nHA : 4
nHD : 6
nRot : 11
nRing : 0
Max Ring : 0
nHet: 4
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 76.1
logS : 0.662
logP: -1.217
logD7.4 : -2.366
ABSORPTION
Caco-2 Permeability : -6.258
MDCK Permeability : 0.00000278501
Pgp-inhibitor : 0.411
Pgp-substrate : 0.998
HIA : 0.26
F20% : 0.006
F30% : 0.034
DISTRIBUTION
PPB : 0.335565
VD : 0.681
BBB Penetration : 0.089
Fu : 0.864805
METABOLISM
CYP 1A2 inhibitor : 0.004
CYP 1A2 substrate : 0.031
CYP 2C19 inhibitor : 0.01
CYP 2C19 substrate : 0.164
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.023
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.898
CYP 3A4 inhibitor : 0.001
CYP 3A4 substrate : 0.26
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MEDICINAL CHEMISTRY
QED : 0.345
SAscore : 2.179
Fsp : 1
MCE-18 : 0
NPscore : 0.086
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.052
H-HT : 0.137
DILI : 0.027
AMES Toxicity : 0.055
Rat Oral Acute Toxicity : 0.249
FDAMDD : 0.14
Skin Sensitization : 0.956
Carcinogencity : 0.009
Eye Corrosion : 0.99
Eye Irritation : 0.063
Respiratory Toxicity : 0.653
Bioconcentration Factor : 0.068
IGC50 : 2.261
LC50FM : 2.25
LC50DM : 3.897
NR-AR : 0.011
NR-AR-LBD: 0.001
NR-AhR : 0.008
NR-Aromatase : 0.007
NR-ER : 0.066
NR-ER-LBD : 0.003
NR-PPAR-gamma : 0.003
SR-ARE : 0.494
SR-ATAD5 : 0.012
SR-HSE : 0.618
SR-MMP : 0.005
SR-p53 : 0.01
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 : 6.077
t1/2 : 0.223
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