Canonical Smiles : C1CN2C(=NC3=C(C2=O)C=C(C=C3)O)C1O
Inchi Key : MKNHUAILAQZBTQ-VIFPVBQESA-N
IUPAC : (3S)-3,7-dihydroxy-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
Pubchem ID : 158720
Smiles : C1CN2C(=NC3=C(C2=O)C=C(C=C3)O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 218.07
Volume : 208.325
Density : 1.047
nHA : 5
nHD : 2
nRot : 0
nRing : 3
Max Ring : 13
nHet: 5
fChar : 0
nRig : 16
Flexibility : 0
Stereo Centers : 1
TPSA : 75.35
logS : -2.133
logP: -0.315
logD7.4 : 0.112
ABSORPTION
Caco-2 Permeability : -4.855
MDCK Permeability : 0.00000947468
Pgp-inhibitor : 0.003
Pgp-substrate : 0.545
HIA : 0.221
F20% : 0.924
F30% : 0.999
DISTRIBUTION
PPB : 0.662054
VD : 1.346
BBB Penetration : 0.712
Fu : 0.365977
METABOLISM
CYP 1A2 inhibitor : 0.366
CYP 1A2 substrate : 0.448
CYP 2C19 inhibitor : 0.045
CYP 2C19 substrate : 0.292
CYP 2C9 inhibitor : 0.039
CYP 2C9 substrate : 0.729
CYP 2D6 inhibitor : 0.02
CYP 2D6 substrate : 0.536
CYP 3A4 inhibitor : 0.029
CYP 3A4 substrate : 0.298
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MEDICINAL CHEMISTRY
QED : 0.676
SAscore : 2.949
Fsp : 0.273
MCE-18 : 54.857
NPscore : 0.532
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.055
H-HT : 0.139
DILI : 0.203
AMES Toxicity : 0.111
Rat Oral Acute Toxicity : 0.043
FDAMDD : 0.801
Skin Sensitization : 0.265
Carcinogencity : 0.934
Eye Corrosion : 0.004
Eye Irritation : 0.547
Respiratory Toxicity : 0.704
Bioconcentration Factor : 0.739
IGC50 : 3.576
LC50FM : 4.048
LC50DM : 4.959
NR-AR : 0.044
NR-AR-LBD: 0.039
NR-AhR : 0.866
NR-Aromatase : 0.022
NR-ER : 0.238
NR-ER-LBD : 0.052
NR-PPAR-gamma : 0.006
SR-ARE : 0.081
SR-ATAD5 : 0.062
SR-HSE : 0.282
SR-MMP : 0.353
SR-p53 : 0.71
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 8.127
t1/2 : 0.593
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