Canonical Smiles : C1CC(C(NC1)CC(=O)CN2C=NC3=CC=CC=C3C2=O)O
Inchi Key : FWVHWDSCPKXMDB-CABCVRRESA-N
IUPAC : 3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
Pubchem ID : 9851692
Smiles : O=C(CC1NCCCC1O)Cn1cnc2ccccc2c1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 301.14
Volume : 303.165
Density : 0.993
nHA : 6
nHD : 2
nRot : 4
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 19
Flexibility : 0.211
Stereo Centers : 2
TPSA : 84.22
logS : -1.003
logP: -0.094
logD7.4 : -0.495
ABSORPTION
Caco-2 Permeability : -5.37
MDCK Permeability : 0.00000394384
Pgp-inhibitor : 0.002
Pgp-substrate : 0.051
HIA : 0.668
F20% : 0.505
F30% : 0.472
DISTRIBUTION
PPB : 0.24589
VD : 1.887
BBB Penetration : 0.729
Fu : 0.825634
METABOLISM
CYP 1A2 inhibitor : 0.033
CYP 1A2 substrate : 0.104
CYP 2C19 inhibitor : 0.033
CYP 2C19 substrate : 0.207
CYP 2C9 inhibitor : 0.004
CYP 2C9 substrate : 0.221
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.36
CYP 3A4 inhibitor : 0.022
CYP 3A4 substrate : 0.184
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MEDICINAL CHEMISTRY
QED : 0.857
SAscore : 3.201
Fsp : 0.438
MCE-18 : 54.957
NPscore : 0.17
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.067
H-HT : 0.753
DILI : 0.592
AMES Toxicity : 0.122
Rat Oral Acute Toxicity : 0.515
FDAMDD : 0.855
Skin Sensitization : 0.325
Carcinogencity : 0.278
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.432
Bioconcentration Factor : 0.447
IGC50 : 2.013
LC50FM : 2.231
LC50DM : 3.656
NR-AR : 0.005
NR-AR-LBD: 0.002
NR-AhR : 0.057
NR-Aromatase : 0.013
NR-ER : 0.066
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.008
SR-ARE : 0.077
SR-ATAD5 : 0.072
SR-HSE : 0.028
SR-MMP : 0.016
SR-p53 : 0.017
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 7.771
t1/2 : 0.792
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