Canonical Smiles : Cn(C)C1=Cc=Cc=C1C2Ccn3C2=Nc4=Cc=Cc=C4C3
Inchi Key : Saepcokfkllted-Uhfffaoysa-N
IUPAC : N,N-Dimethyl-2-(1,2,3,9-Tetrahydropyrrolo[2,1-B]Quinazolin-3-Yl)Aniline
Pubchem ID : 626005
Smiles : CN(C)c1ccccc1C1CCN2Cc3ccccc3N=C12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 291.17
Volume : 317.489
Density : 0.917
nHA : 3
nHD : 0
nRot : 2
nRing : 4
Max Ring : 13
nHet: 3
fChar : 0
nRig : 21
Flexibility : 0.095
Stereo Centers : 1
TPSA : 18.84
logS : -4.074
logP: 4.031
logD7.4 : 3.391
ABSORPTION
Caco-2 Permeability : -4.664
MDCK Permeability : 0.0000325178
Pgp-inhibitor : 0.987
Pgp-substrate : 0.71
HIA : 0.005
F20% : 0.004
F30% : 0.004
DISTRIBUTION
PPB : 0.932027
VD : 1.805
BBB Penetration : 0.981
Fu : 0.0357357
METABOLISM
CYP 1A2 inhibitor : 0.449
CYP 1A2 substrate : 0.926
CYP 2C19 inhibitor : 0.938
CYP 2C19 substrate : 0.954
CYP 2C9 inhibitor : 0.365
CYP 2C9 substrate : 0.782
CYP 2D6 inhibitor : 0.751
CYP 2D6 substrate : 0.914
CYP 3A4 inhibitor : 0.653
CYP 3A4 substrate : 0.848
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MEDICINAL CHEMISTRY
QED : 0.838
SAscore : 3.117
Fsp : 0.316
MCE-18 : 66.4
NPscore : 0.154
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.193
H-HT : 0.739
DILI : 0.565
AMES Toxicity : 0.807
Rat Oral Acute Toxicity : 0.611
FDAMDD : 0.377
Skin Sensitization : 0.26
Carcinogencity : 0.804
Eye Corrosion : 0.003
Eye Irritation : 0.022
Respiratory Toxicity : 0.983
Bioconcentration Factor : 2.533
IGC50 : 4.24
LC50FM : 5.203
LC50DM : 5.03
NR-AR : 0.291
NR-AR-LBD: 0.287
NR-AhR : 0.746
NR-Aromatase : 0.828
NR-ER : 0.892
NR-ER-LBD : 0.815
NR-PPAR-gamma : 0.768
SR-ARE : 0.368
SR-ATAD5 : 0.072
SR-HSE : 0.372
SR-MMP : 0.866
SR-p53 : 0.646
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 4
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.314
t1/2 : 0.207
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