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Details of : Spherophysine
Canonical Smiles : CC(=CCN(CCCCN)C(=N)N)C
Inchi Key : BNYZYAWCGAEIKT-UHFFFAOYSA-N
IUPAC : 1-(4-aminobutyl)-1-(3-methylbut-2-enyl)guanidine
Pubchem ID : 117689
Smiles : CC(C)=CCN(CCCCN)C(=N)N
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 198.18
Volume : 220.23
Density : 0.9
nHA : 4
nHD : 5
nRot : 7
nRing : 0
Max Ring : 0
nHet: 4
fChar : 0
nRig : 2
Flexibility : 3.5
Stereo Centers : 0
TPSA : 79.13
logS : -1.253
logP: 0.378
logD7.4 : -1.047
ABSORPTION
Caco-2 Permeability : -6.081
MDCK Permeability : 0.000446806
Pgp-inhibitor : 0.008
Pgp-substrate : 0.986
HIA : 0.088
F20% : 0.58
F30% : 0.043
DISTRIBUTION
PPB : 0.106194
VD : 1.455
BBB Penetration : 0.577
Fu : 0.792651
METABOLISM
CYP 1A2 inhibitor : 0.03
CYP 1A2 substrate : 0.094
CYP 2C19 inhibitor : 0.019
CYP 2C19 substrate : 0.058
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.026
CYP 2D6 inhibitor : 0.101
CYP 2D6 substrate : 0.772
CYP 3A4 inhibitor : 0.007
CYP 3A4 substrate : 0.092
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MEDICINAL CHEMISTRY
QED : 0.257
SAscore : 2.872
Fsp : 0.7
MCE-18 : 0
NPscore : 1.04
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 : 0.16
H-HT : 0.531
DILI : 0.033
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.53
FDAMDD : 0.041
Skin Sensitization : 0.818
Carcinogencity : 0.108
Eye Corrosion : 0.007
Eye Irritation : 0.033
Respiratory Toxicity : 0.949
Bioconcentration Factor : 0.054
IGC50 : 2.174
LC50FM : 2.622
LC50DM : 3.932
NR-AR : 0.348
NR-AR-LBD: 0.002
NR-AhR : 0.018
NR-Aromatase : 0.005
NR-ER : 0.093
NR-ER-LBD : 0.015
NR-PPAR-gamma : 0.003
SR-ARE : 0.069
SR-ATAD5 : 0.009
SR-HSE : 0.687
SR-MMP : 0.017
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 6.403
t1/2 : 0.463
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