Canonical Smiles : Coc(=O)C1=Cc=Cc=C1Nc2Ccn3C2=Nc4=Cc=Cc=C4C3=O
Inchi Key : Xrolsyqinigiqk-Uhfffaoysa-N
IUPAC : Methyl 2-[(9-Oxo-2,3-Dihydro-1H-Pyrrolo[2,1-B]Quinazolin-3-Yl)Amino]Benzoate
Pubchem ID : 9997066
Smiles : COC(=O)c1ccccc1NC1CCn2c1nc1ccccc1c2=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 335.13
Volume : 338.587
Density : 0.99
nHA : 6
nHD : 1
nRot : 4
nRing : 4
Max Ring : 13
nHet: 6
fChar : 0
nRig : 23
Flexibility : 0.174
Stereo Centers : 1
TPSA : 73.22
logS : -5.03
logP: 2.81
logD7.4 : 2.757
ABSORPTION
Caco-2 Permeability : -4.83
MDCK Permeability : 0.0000158138
Pgp-inhibitor : 0.025
Pgp-substrate : 0.025
HIA : 0.007
F20% : 0.054
F30% : 0.989
DISTRIBUTION
PPB : 0.911814
VD : 0.885
BBB Penetration : 0.876
Fu : 0.0525735
METABOLISM
CYP 1A2 inhibitor : 0.944
CYP 1A2 substrate : 0.898
CYP 2C19 inhibitor : 0.941
CYP 2C19 substrate : 0.354
CYP 2C9 inhibitor : 0.895
CYP 2C9 substrate : 0.535
CYP 2D6 inhibitor : 0.517
CYP 2D6 substrate : 0.872
CYP 3A4 inhibitor : 0.901
CYP 3A4 substrate : 0.447
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MEDICINAL CHEMISTRY
QED : 0.745
SAscore : 2.683
Fsp : 0.211
MCE-18 : 68.478
NPscore : -0.647
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.216
H-HT : 0.919
DILI : 0.89
AMES Toxicity : 0.346
Rat Oral Acute Toxicity : 0.05
FDAMDD : 0.131
Skin Sensitization : 0.285
Carcinogencity : 0.923
Eye Corrosion : 0.003
Eye Irritation : 0.09
Respiratory Toxicity : 0.235
Bioconcentration Factor : 0.936
IGC50 : 4.13
LC50FM : 4.758
LC50DM : 5.675
NR-AR : 0.057
NR-AR-LBD: 0.035
NR-AhR : 0.895
NR-Aromatase : 0.081
NR-ER : 0.235
NR-ER-LBD : 0.023
NR-PPAR-gamma : 0.019
SR-ARE : 0.212
SR-ATAD5 : 0.632
SR-HSE : 0.532
SR-MMP : 0.399
SR-p53 : 0.821
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 4.138
t1/2 : 0.138
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