Canonical Smiles : C1CC(CCC1=O)(CCOC2C(C(C(C(O2)CO)O)O)O)O
Inchi Key : BCPZXYWRQMEQAG-UJPOAAIJSA-N
IUPAC : 4-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclohexan-1-one
Pubchem ID : 11045420
Smiles : O=C1CCC(O)(CCOC2OC(CO)C(O)C(O)C2O)CC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 320.15
Volume : 301.273
Density : 1.063
nHA : 8
nHD : 5
nRot : 5
nRing : 2
Max Ring : 6
nHet: 8
fChar : 0
nRig : 13
Flexibility : 0.385
Stereo Centers : 5
TPSA : 136.68
logS : -0.221
logP: -2.123
logD7.4 : -2.164
ABSORPTION
Caco-2 Permeability : -5.435
MDCK Permeability : 0.000586463
Pgp-inhibitor : 0.759
Pgp-substrate : 0.282
HIA : 0.905
F20% : 0.305
F30% : 0.523
DISTRIBUTION
PPB : 0.208874
VD : 0.429
BBB Penetration : 0.495
Fu : 0.761596
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.065
CYP 2C19 inhibitor : 0.006
CYP 2C19 substrate : 0.055
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.2
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.121
CYP 3A4 inhibitor : 0.004
CYP 3A4 substrate : 0.009
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MEDICINAL CHEMISTRY
QED : 0.395
SAscore : 4.079
Fsp : 0.929
MCE-18 : 41.111
NPscore : 2.443
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 : 0.038
H-HT : 0.191
DILI : 0.034
AMES Toxicity : 0.265
Rat Oral Acute Toxicity : 0.127
FDAMDD : 0.007
Skin Sensitization : 0.023
Carcinogencity : 0.013
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.188
Bioconcentration Factor : 0.112
IGC50 : 1.365
LC50FM : 0.655
LC50DM : 2.711
NR-AR : 0.043
NR-AR-LBD: 0.017
NR-AhR : 0.025
NR-Aromatase : 0.026
NR-ER : 0.112
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.016
SR-ARE : 0.057
SR-ATAD5 : 0.032
SR-HSE : 0.006
SR-MMP : 0.018
SR-p53 : 0.181
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.311
t1/2 : 0.67
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