Canonical Smiles : C1C(C(C(C(C1O)O)O)O)O
Inchi Key : IMPKVMRTXBRHRB-MBMOQRBOSA-N
IUPAC : (1R,2S,4S,5R)-cyclohexane-1,2,3,4,5-pentol
Pubchem ID : 441437
Smiles : C1C(C(C(C(C1O)O)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 164.07
Volume : 147.727
Density : 1.111
nHA : 5
nHD : 5
nRot : 0
nRing : 1
Max Ring : 6
nHet: 5
fChar : 0
nRig : 6
Flexibility : 0
Stereo Centers : 4
TPSA : 101.15
logS : -0.08
logP: -2.364
logD7.4 : -1.863
ABSORPTION
Caco-2 Permeability : -5.224
MDCK Permeability : 0.00151478
Pgp-inhibitor : 0.001
Pgp-substrate : 0.117
HIA : 0.919
F20% : 0.085
F30% : 0.99
DISTRIBUTION
PPB : 0.106827
VD : 1.13
BBB Penetration : 0.773
Fu : 0.741596
METABOLISM
CYP 1A2 inhibitor : 0.016
CYP 1A2 substrate : 0.039
CYP 2C19 inhibitor : 0.009
CYP 2C19 substrate : 0.06
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.267
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.12
CYP 3A4 inhibitor : 0.003
CYP 3A4 substrate : 0.009
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MEDICINAL CHEMISTRY
QED : 0.266
SAscore : 3.566
Fsp : 1
MCE-18 : 24
NPscore : 1.517
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 : 0.055
H-HT : 0.049
DILI : 0.049
AMES Toxicity : 0.071
Rat Oral Acute Toxicity : 0.041
FDAMDD : 0.009
Skin Sensitization : 0.06
Carcinogencity : 0.013
Eye Corrosion : 0.003
Eye Irritation : 0.084
Respiratory Toxicity : 0.051
Bioconcentration Factor : 0.248
IGC50 : 1.095
LC50FM : 0.84
LC50DM : 3.41
NR-AR : 0.114
NR-AR-LBD: 0.003
NR-AhR : 0.007
NR-Aromatase : 0.003
NR-ER : 0.394
NR-ER-LBD : 0.083
NR-PPAR-gamma : 0.003
SR-ARE : 0.016
SR-ATAD5 : 0.01
SR-HSE : 0.005
SR-MMP : 0.007
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.735
t1/2 : 0.576
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