Canonical Smiles : C(CCNCCCN)CN
Inchi Key : ATHGHQPFGPMSJY-UHFFFAOYSA-N
IUPAC : N'-(3-aminopropyl)butane-1,4-diamine
Pubchem ID : 1102
Smiles : NCCCCNCCCN
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 145.16
Volume : 162.619
Density : 0.893
nHA : 3
nHD : 5
nRot : 7
nRing : 0
Max Ring : 0
nHet: 3
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 64.07
logS : 0.899
logP: -1.117
logD7.4 : -2.154
ABSORPTION
Caco-2 Permeability : -6.296
MDCK Permeability : 0.0000107441
Pgp-inhibitor : 0.18
Pgp-substrate : 0.973
HIA : 0.11
F20% : 0.011
F30% : 0.015
DISTRIBUTION
PPB : 0.211032
VD : 0.921
BBB Penetration : 0.19
Fu : 0.91364
METABOLISM
CYP 1A2 inhibitor : 0.01
CYP 1A2 substrate : 0.056
CYP 2C19 inhibitor : 0.015
CYP 2C19 substrate : 0.191
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.051
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.893
CYP 3A4 inhibitor : 0.003
CYP 3A4 substrate : 0.221
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MEDICINAL CHEMISTRY
QED : 0.43
SAscore : 2.122
Fsp : 1
MCE-18 : 0
NPscore : 0.215
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 : 0.049
H-HT : 0.12
DILI : 0.031
AMES Toxicity : 0.045
Rat Oral Acute Toxicity : 0.378
FDAMDD : 0.15
Skin Sensitization : 0.94
Carcinogencity : 0.024
Eye Corrosion : 0.995
Eye Irritation : 0.074
Respiratory Toxicity : 0.769
Bioconcentration Factor : 0.121
IGC50 : 2.265
LC50FM : 2.351
LC50DM : 3.76
NR-AR : 0.029
NR-AR-LBD: 0.002
NR-AhR : 0.009
NR-Aromatase : 0.007
NR-ER : 0.065
NR-ER-LBD : 0.004
NR-PPAR-gamma : 0.003
SR-ARE : 0.127
SR-ATAD5 : 0.011
SR-HSE : 0.64
SR-MMP : 0.005
SR-p53 : 0.007
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 : 6.038
t1/2 : 0.309
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