Canonical Smiles : Coc1=C(Cc(Cc1=O)(Co)O)Nc(Co)Co
Inchi Key : Vvtdhoirnpcgth-Nshdsacasa-N
IUPAC : (5S)-3-(1,3-Dihydroxypropan-2-Ylamino)-5-Hydroxy-5-(Hydroxymethyl)-2-Methoxycyclohex-2-En-1-One
Pubchem ID : 442866
Smiles : COC1C(=O)CC(O)(CO)CC1=NC(CO)CO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 261.12
Volume : 248.721
Density : 1.05
nHA : 7
nHD : 4
nRot : 5
nRing : 1
Max Ring : 6
nHet: 7
fChar : 0
nRig : 8
Flexibility : 0.625
Stereo Centers : 2
TPSA : 119.58
logS : -0.27
logP: -1.721
logD7.4 : -2.053
ABSORPTION
Caco-2 Permeability : -5.882
MDCK Permeability : 0.0041339
Pgp-inhibitor : 0
Pgp-substrate : 0.975
HIA : 0.531
F20% : 0.952
F30% : 0.064
DISTRIBUTION
PPB : 0.171128
VD : 0.707
BBB Penetration : 0.128
Fu : 0.856965
METABOLISM
CYP 1A2 inhibitor : 0.003
CYP 1A2 substrate : 0.115
CYP 2C19 inhibitor : 0.004
CYP 2C19 substrate : 0.176
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.035
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.085
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.071
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MEDICINAL CHEMISTRY
QED : 0.449
SAscore : 4.612
Fsp : 0.818
MCE-18 : 24
NPscore : 0.981
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 : 0.051
H-HT : 0.134
DILI : 0.495
AMES Toxicity : 0.056
Rat Oral Acute Toxicity : 0.14
FDAMDD : 0.008
Skin Sensitization : 0.074
Carcinogencity : 0.064
Eye Corrosion : 0.003
Eye Irritation : 0.076
Respiratory Toxicity : 0.143
Bioconcentration Factor : -0.385
IGC50 : 0.433
LC50FM : 0.864
LC50DM : 0.752
NR-AR : 0.018
NR-AR-LBD: 0.279
NR-AhR : 0.007
NR-Aromatase : 0.14
NR-ER : 0.068
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.005
SR-ARE : 0.213
SR-ATAD5 : 0.562
SR-HSE : 0.009
SR-MMP : 0.053
SR-p53 : 0.735
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.077
t1/2 : 0.763
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