Canonical Smiles : C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
Inchi Key : IMQLKJBTEOYOSI-UHFFFAOYSA-N
IUPAC : (2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate
Pubchem ID : 890
Smiles : C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 659.86
Volume : 433.705
Density : 1.521
nHA : 24
nHD : 6
nRot : 12
nRing : 1
Max Ring : 6
nHet: 30
fChar : 0
nRig : 18
Flexibility : 0.667
Stereo Centers : 0
TPSA : 381.6
logS : -0.039
logP: -4.308
logD7.4 : -1.425
ABSORPTION
Caco-2 Permeability : -6.993
MDCK Permeability : 0.000582436
Pgp-inhibitor : 0
Pgp-substrate : 0.002
HIA : 1
F20% : 1
F30% : 1
DISTRIBUTION
PPB : -0.0201923
VD : 0.228
BBB Penetration : 0.153
Fu : 0.584701
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.001
CYP 2C19 inhibitor : 0.035
CYP 2C19 substrate : 0.008
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.629
CYP 2D6 inhibitor : 0.018
CYP 2D6 substrate : 0.021
CYP 3A4 inhibitor : 0.001
CYP 3A4 substrate : 0
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MEDICINAL CHEMISTRY
QED : 0.122
SAscore : 6.359
Fsp : 1
MCE-18 : 54
NPscore : 0.105
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.025
H-HT : 0.002
DILI : 0
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0
FDAMDD : 0.968
Skin Sensitization : 0.515
Carcinogencity : 0.004
Eye Corrosion : 0.993
Eye Irritation : 0.929
Respiratory Toxicity : 0.081
Bioconcentration Factor : 0.028
IGC50 : 2.441
LC50FM : 4.069
LC50DM : 4.802
NR-AR : 0.012
NR-AR-LBD: 0.001
NR-AhR : 0
NR-Aromatase : 0
NR-ER : 0.004
NR-ER-LBD : 0.131
NR-PPAR-gamma : 0
SR-ARE : 0
SR-ATAD5 : 0.003
SR-HSE : 0
SR-MMP : 0.001
SR-p53 : 0
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 0
EXCRETION
CL : 0.453
t1/2 : 0.781
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