Canonical Smiles : C1Cc2=Nc3=Cc=Cc=C3Cn2C1
Inchi Key : Wufqlztxiwkion-Uhfffaoysa-N
IUPAC : 1,2,3,9-Tetrahydropyrrolo[2,1-B]Quinazoline
Pubchem ID : 442894
Smiles : c1ccc2c(c1)CN1CCCC1=N2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 172.1
Volume : 184.591
Density : 0.932
nHA : 2
nHD : 0
nRot : 0
nRing : 3
Max Ring : 13
nHet: 2
fChar : 0
nRig : 15
Flexibility : 0
Stereo Centers : 0
TPSA : 15.6
logS : -1.589
logP: 1.501
logD7.4 : 1.799
ABSORPTION
Caco-2 Permeability : -4.583
MDCK Permeability : 0.000029307
Pgp-inhibitor : 0.004
Pgp-substrate : 0.018
HIA : 0.004
F20% : 0.006
F30% : 0.034
DISTRIBUTION
PPB : 0.827986
VD : 1.671
BBB Penetration : 0.979
Fu : 0.246369
METABOLISM
CYP 1A2 inhibitor : 0.637
CYP 1A2 substrate : 0.925
CYP 2C19 inhibitor : 0.154
CYP 2C19 substrate : 0.403
CYP 2C9 inhibitor : 0.026
CYP 2C9 substrate : 0.25
CYP 2D6 inhibitor : 0.628
CYP 2D6 substrate : 0.91
CYP 3A4 inhibitor : 0.029
CYP 3A4 substrate : 0.33
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MEDICINAL CHEMISTRY
QED : 0.586
SAscore : 2.443
Fsp : 0.364
MCE-18 : 32.933
NPscore : -0.093
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 : 0.042
H-HT : 0.881
DILI : 0.251
AMES Toxicity : 0.074
Rat Oral Acute Toxicity : 0.57
FDAMDD : 0.299
Skin Sensitization : 0.808
Carcinogencity : 0.924
Eye Corrosion : 0.023
Eye Irritation : 0.575
Respiratory Toxicity : 0.943
Bioconcentration Factor : 0.802
IGC50 : 2.401
LC50FM : 2.952
LC50DM : 4.76
NR-AR : 0.016
NR-AR-LBD: 0.005
NR-AhR : 0.8
NR-Aromatase : 0.064
NR-ER : 0.309
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.066
SR-ARE : 0.041
SR-ATAD5 : 0.007
SR-HSE : 0.038
SR-MMP : 0.03
SR-p53 : 0.007
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.957
t1/2 : 0.663
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