Canonical Smiles : C1Cc2=Nc3=Cc=Cc=C3C(=O)N2C1
Inchi Key : Varhxcygzksooo-Uhfffaoysa-N
IUPAC : 2,3-Dihydro-1H-Pyrrolo[2,1-B]Quinazolin-9-One
Pubchem ID : 68261
Smiles : O=c1c2ccccc2nc2n1CCC2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 186.08
Volume : 190.744
Density : 0.976
nHA : 3
nHD : 0
nRot : 0
nRing : 3
Max Ring : 13
nHet: 3
fChar : 0
nRig : 16
Flexibility : 0
Stereo Centers : 0
TPSA : 34.89
logS : -1.588
logP: 1.135
logD7.4 : 1.028
ABSORPTION
Caco-2 Permeability : -4.607
MDCK Permeability : 0.0000225083
Pgp-inhibitor : 0.007
Pgp-substrate : 0.002
HIA : 0.004
F20% : 0.73
F30% : 0.38
DISTRIBUTION
PPB : 0.577393
VD : 1.111
BBB Penetration : 0.973
Fu : 0.261293
METABOLISM
CYP 1A2 inhibitor : 0.97
CYP 1A2 substrate : 0.839
CYP 2C19 inhibitor : 0.29
CYP 2C19 substrate : 0.51
CYP 2C9 inhibitor : 0.153
CYP 2C9 substrate : 0.142
CYP 2D6 inhibitor : 0.049
CYP 2D6 substrate : 0.677
CYP 3A4 inhibitor : 0.086
CYP 3A4 substrate : 0.417
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MEDICINAL CHEMISTRY
QED : 0.622
SAscore : 1.904
Fsp : 0.273
MCE-18 : 34
NPscore : -1.184
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 : 0.06
H-HT : 0.28
DILI : 0.407
AMES Toxicity : 0.439
Rat Oral Acute Toxicity : 0.514
FDAMDD : 0.098
Skin Sensitization : 0.558
Carcinogencity : 0.904
Eye Corrosion : 0.004
Eye Irritation : 0.359
Respiratory Toxicity : 0.539
Bioconcentration Factor : 0.805
IGC50 : 3.18
LC50FM : 3.637
LC50DM : 4.365
NR-AR : 0.058
NR-AR-LBD: 0.006
NR-AhR : 0.671
NR-Aromatase : 0.033
NR-ER : 0.14
NR-ER-LBD : 0.012
NR-PPAR-gamma : 0.02
SR-ARE : 0.127
SR-ATAD5 : 0.147
SR-HSE : 0.444
SR-MMP : 0.032
SR-p53 : 0.349
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 : 1
EXCRETION
CL : 6.763
t1/2 : 0.673
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