Canonical Smiles : COC1C(C(C(C(C1O)O)O)O)O
Inchi Key : DSCFFEYYQKSRSV-DQOOPODHSA-N
IUPAC : (1R,4S,5S)-6-methoxycyclohexane-1,2,3,4,5-pentol
Pubchem ID : 12300199
Smiles : COC1C(O)C(O)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 194.08
Volume : 173.813
Density : 1.117
nHA : 6
nHD : 5
nRot : 1
nRing : 1
Max Ring : 6
nHet: 6
fChar : 0
nRig : 6
Flexibility : 0.167
Stereo Centers : 4
TPSA : 110.38
logS : -0.195
logP: -2.423
logD7.4 : -1.815
ABSORPTION
Caco-2 Permeability : -5.252
MDCK Permeability : 0.000823471
Pgp-inhibitor : 0.001
Pgp-substrate : 0.473
HIA : 0.946
F20% : 0.119
F30% : 0.974
DISTRIBUTION
PPB : 0.126877
VD : 0.9
BBB Penetration : 0.741
Fu : 0.724448
METABOLISM
CYP 1A2 inhibitor : 0.009
CYP 1A2 substrate : 0.039
CYP 2C19 inhibitor : 0.004
CYP 2C19 substrate : 0.054
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.07
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.117
CYP 3A4 inhibitor : 0.003
CYP 3A4 substrate : 0.01
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MEDICINAL CHEMISTRY
QED : 0.301
SAscore : 3.442
Fsp : 1
MCE-18 : 25.714
NPscore : 1.562
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 : 0.076
H-HT : 0.041
DILI : 0.056
AMES Toxicity : 0.068
Rat Oral Acute Toxicity : 0.036
FDAMDD : 0.004
Skin Sensitization : 0.034
Carcinogencity : 0.01
Eye Corrosion : 0.003
Eye Irritation : 0.025
Respiratory Toxicity : 0.03
Bioconcentration Factor : 0.15
IGC50 : 1.101
LC50FM : 0.711
LC50DM : 2.202
NR-AR : 0.26
NR-AR-LBD: 0.008
NR-AhR : 0.006
NR-Aromatase : 0.003
NR-ER : 0.404
NR-ER-LBD : 0.249
NR-PPAR-gamma : 0.003
SR-ARE : 0.022
SR-ATAD5 : 0.035
SR-HSE : 0.006
SR-MMP : 0.007
SR-p53 : 0.003
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.301
t1/2 : 0.498
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